IMPPAT | IMPPAT: Indian Medicinal Plants, Phytochemistry And Therapeutics

Summary

SMILES: OCC([C@H](C(=O)NCCC(=O)[O-])O)(C)C.OCC([C@H](C(=O)NCCC(=O)[O-])O)(C)C.[Ca+2]
InChI: InChI=1S/2C9H17NO5.Ca/c2*1-9(2,5-11)7(14)8(15)10-4-3-6(12)13;/h2*7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13);/q;;+2/p-2/t2*7-;/m00./s1
InChIKey: FAPWYRCQGJNNSJ-UBKPKTQASA-L
DeepSMILES: OCC[C@H]C=O)NCCC=O)[O-]))))))O))C)C.OCC[C@H]C=O)NCCC=O)[O-]))))))O))C)C.[Ca+2]
Functional groups: CO; CNC(C)=O; CC(=O)[O-]; [Ca+2]

Chemical classification

ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic acids and derivatives
ClassyFire Class: Carboxylic acids and derivatives
ClassyFire Subclass: Amino acids, peptides, and analogues

Synonymous chemical names:
calcium pantothenate

External chemical identifiers:
CID:CID_443753 ; ChEMBL:CHEMBL1901349 ; ChEBI:CHEBI:31345 ; FDASRS:568ET80C3D ; SureChEMBL:SCHEMBL34427 ; MolPort-035-758-525

Chemical structure download

2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT

Physicochemical properties

Property name	Tool	Property value
Molecular weight (g/mol)	RDKit	476.54
Log P	RDKit	-5.14
Topological polar surface area (Å²)	RDKit	219.38
Number of hydrogen bond acceptors	RDKit	10
Number of hydrogen bond donors	RDKit	6
Number of carbon atoms	RDKit	18
Number of heavy atoms	RDKit	31
Number of heteroatoms	RDKit	13
Number of nitrogen atoms	RDKit	2
Number of sulfur atoms	RDKit	0
Number of chiral carbon atoms	RDKit	2
Stereochemical complexity	RDKit	0.11
Number of sp hybridized carbon atoms	RDKit	0
Number of sp² hybridized carbon atoms	RDKit	4
Number of sp³ hybridized carbon atoms	RDKit	14
Shape complexity	RDKit	0.78
Number of rotatable bonds	RDKit	12
Number of aliphatic carbocycles	RDKit	0
Number of aliphatic heterocycles	RDKit	0
Number of aliphatic rings	RDKit	0
Number of aromatic carbocycles	RDKit	0
Number of aromatic heterocycles	RDKit	0
Number of aromatic rings	RDKit	0
Total number of rings	RDKit	0
Number of saturated carbocycles	RDKit	0
Number of saturated heterocycles	RDKit	0
Number of saturated rings	RDKit	0
Number of Smallest Set of Smallest Rings (SSSR)	RDKit	0

Drug-likeness

Property name	Tool	Property value
Number of Lipinski’s rule of 5 violations	RDKit	1
Lipinski’s rule of 5 filter	RDKit	Passed
Number of Ghose filter violations	RDKit	1
Ghose filter	RDKit	Failed
Veber filter	RDKit	Bad
Pfizer 3/75 filter	RDKit	Good
GSK 4/400 filter	RDKit	Bad
Weighted quantitative estimate of drug-likeness (QEDw) score	RDKit	0.147034

ADME properties

Property name	Tool	Property value
Bioavailability score	SwissADME	0.17
Solubility class [ESOL]	SwissADME	Very soluble
Solubility class [Silicos-IT]	SwissADME	Soluble
Blood Brain Barrier permeation	SwissADME	No
Gastrointestinal absorption	SwissADME	Low
Log K_p (Skin permeation, cm/s)	SwissADME	-10.73
Number of PAINS structural alerts	SwissADME	0
Number of Brenk structural alerts	SwissADME	0
CYP1A2 inhibitor	SwissADME	No
CYP2C19 inhibitor	SwissADME	No
CYP2C9 inhibitor	SwissADME	No
CYP2D6 inhibitor	SwissADME	No
CYP3A4 inhibitor	SwissADME	No
P-glycoprotein substrate	SwissADME	Yes

Human target proteins supported by experimental evidence

IMPPAT target identifier	Gene identifier	HGNC symbol	Entrez Gene identifier	Source
TAR_EXP_001002	ENSG00000082556	OPRK1	4986	ChEMBL
TAR_EXP_001001	ENSG00000116329	OPRD1	4985	ChEMBL
TAR_EXP_000881	ENSG00000087085	ACHE	43	ChEMBL
TAR_EXP_001519	ENSG00000142319	SLC6A3	6531	ChEMBL
TAR_EXP_001591	ENSG00000006638	TBXA2R	6915	ChEMBL
TAR_EXP_001298	ENSG00000095303	PTGS1	5742	ChEMBL
TAR_EXP_000798	ENSG00000055118	KCNH2	3757	ChEMBL
TAR_EXP_000773	ENSG00000169083	AR	367	ChEMBL
TAR_EXP_001105	ENSG00000082175	PGR	5241	ChEMBL
TAR_EXP_000735	ENSG00000166736	HTR3A	3359	ChEMBL
TAR_EXP_001061	ENSG00000113448	PDE4D	5144	ChEMBL
TAR_EXP_001003	ENSG00000112038	OPRM1	4988	ChEMBL
TAR_EXP_001518	ENSG00000103546	SLC6A2	6530	ChEMBL
TAR_EXP_000732	ENSG00000102468	HTR2A	3356	ChEMBL
TAR_EXP_001520	ENSG00000108576	SLC6A4	6532	ChEMBL
TAR_EXP_000239	ENSG00000120907	ADRA1A	148	ChEMBL
TAR_EXP_000243	ENSG00000150594	ADRA2A	150	ChEMBL
TAR_EXP_000249	ENSG00000274286	ADRA2B	151	ChEMBL
TAR_EXP_000255	ENSG00000184160	ADRA2C	152	ChEMBL
TAR_EXP_000261	ENSG00000169252	ADRB2	154	ChEMBL
TAR_EXP_000324	ENSG00000184845	DRD1	1812	ChEMBL
TAR_EXP_000325	ENSG00000149295	DRD2	1813	ChEMBL
TAR_EXP_000326	ENSG00000151577	DRD3	1814	ChEMBL
TAR_EXP_000395	ENSG00000091831	ESR1	2099	ChEMBL
TAR_EXP_000405	ENSG00000180210	F2	2147	ChEMBL
TAR_EXP_000521	ENSG00000022355	GABRA1	2554	ChEMBL
TAR_EXP_000133	ENSG00000133019	CHRM3	1131	ChEMBL
TAR_EXP_000522	ENSG00000151834	GABRA2	2555	ChEMBL
TAR_EXP_000528	ENSG00000145864	GABRB2	2561	ChEMBL
TAR_EXP_000533	ENSG00000113327	GABRG2	2566	ChEMBL
TAR_EXP_000704	ENSG00000113749	HRH2	3274	ChEMBL
TAR_EXP_000727	ENSG00000178394	HTR1A	3350	ChEMBL
TAR_EXP_000851	ENSG00000189221	MAOA	4128	ChEMBL
TAR_EXP_000733	ENSG00000135914	HTR2B	3357	ChEMBL
TAR_EXP_000130	ENSG00000181072	CHRM2	1129	ChEMBL
TAR_EXP_000127	ENSG00000168539	CHRM1	1128	ChEMBL
TAR_EXP_000125	ENSG00000101180	HRH3	11255	ChEMBL
TAR_EXP_001056	ENSG00000065989	PDE4A	5141	ChEMBL
TAR_EXP_001053	ENSG00000172572	PDE3A	5139	ChEMBL
TAR_EXP_000734	ENSG00000147246	HTR2C	3358	ChEMBL
TAR_EXP_000200	ENSG00000163485	ADORA1	134	ChEMBL
TAR_EXP_000187	ENSG00000118432	CNR1	1268	ChEMBL

a curated database

IMPPAT Phytochemical information:
Calcium pantothenate

Summary

Chemical classification

Chemical structure download

Physicochemical properties

Drug-likeness

ADME properties

Human target proteins supported by experimental evidence

IMPPAT Phytochemical information: Calcium pantothenate

Summary

Chemical classification

Chemical structure download

Physicochemical properties

Drug-likeness

ADME properties

Human target proteins supported by experimental evidence

IMPPAT Phytochemical information:
Calcium pantothenate