IMPPAT Phytochemical information: 
Polyfothine

Polyfothine
Summary

SMILES: COc1cc2-c3nccc(c3C(=O)c2cc1OC)C
InChI: InChI=1S/C15H13NO3/c1-8-4-5-16-14-9-6-11(18-2)12(19-3)7-10(9)15(17)13(8)14/h4-7H,1-3H3
InChIKey: RBIBQZUFRNYSOK-UHFFFAOYSA-N
DeepSMILES: COccc-cncccc6C=O)c9cc%13OC)))))))C
Scaffold Graph/Node/Bond level: O=C1c2ccccc2-c2ncccc21
Scaffold Graph/Node level: OC1C2CCCCC2C2NCCCC12
Scaffold Graph level: CC1C2CCCCC2C2CCCCC12
Functional groups: cOC; cnc; cC(=O)c
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Benzenoids
ClassyFire Class: Phenol ethers
ClassyFire Subclass: Anisoles
NP Classifier Biosynthetic pathway: Alkaloids
Synonymous chemical names:
Polyfothine, polyfothine, polyforthine
External chemical identifiers:
CID:CID_14378578; ChEMBL:CHEMBL464665
Chemical structure download


Polyfothine
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 255.27
Log P RDKit 2.62
Topological polar surface area (Å2) RDKit 48.42
Number of hydrogen bond acceptors RDKit 4
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 15
Number of heavy atoms RDKit 19
Number of heteroatoms RDKit 4
Number of nitrogen atoms RDKit 1
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 0
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 12
Number of sp3 hybridized carbon atoms RDKit 3
Shape complexity RDKit 0.2
Number of rotatable bonds RDKit 2
Number of aliphatic carbocycles RDKit 1
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 1
Number of aromatic carbocycles RDKit 1
Number of aromatic heterocycles RDKit 1
Number of aromatic rings RDKit 2
Total number of rings RDKit 3
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 3


Polyfothine
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 0
Ghose filter RDKit Passed
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 0.705914


Polyfothine
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Moderately soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -6.20
Number of PAINS structural alerts SwissADME 1
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME Yes
CYP2C19 inhibitor SwissADME Yes
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME Yes
P-glycoprotein substrate SwissADME No