IMPPAT Phytochemical information: 
Jatropham

Jatropham
Summary

SMILES: O[C@H]1NC(=O)C(=C1)C
InChI: InChI=1S/C5H7NO2/c1-3-2-4(7)6-5(3)8/h2,4,7H,1H3,(H,6,8)/t4-/m1/s1
InChIKey: DORDKUBCRPNETF-SCSAIBSYSA-N
DeepSMILES: O[C@H]NC=O)C=C5)C
Scaffold Graph/Node/Bond level: O=C1C=CCN1
Scaffold Graph/Node level: OC1CCCN1
Scaffold Graph level: CC1CCCC1
Functional groups: CC1=C[C@@H](O)NC1=O
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Pyrrolines
NP Classifier Biosynthetic pathway: Amino acids and Peptides
Synonymous chemical names:
jatropham, Jatropham
External chemical identifiers:
CID:CID_3080808; ZINC:ZINC000013462053; SureChEMBL:SCHEMBL9930185
Chemical structure download


Jatropham
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 113.12
Log P RDKit -0.62
Topological polar surface area (Å2) RDKit 49.33
Number of hydrogen bond acceptors RDKit 2
Number of hydrogen bond donors RDKit 2
Number of carbon atoms RDKit 5
Number of heavy atoms RDKit 8
Number of heteroatoms RDKit 3
Number of nitrogen atoms RDKit 1
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 1
Stereochemical complexity RDKit 0.2
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 3
Number of sp3 hybridized carbon atoms RDKit 2
Shape complexity RDKit 0.4
Number of rotatable bonds RDKit 0
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 1
Number of aliphatic rings RDKit 1
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 1
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 1


Jatropham
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 4
Ghose filter RDKit Failed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.439596


Jatropham
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Very soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -7.37
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 No