IMPPAT Phytochemical information: 
Chrycorin

Chrycorin
Summary

SMILES: O=C1CC2C(=C1c1cccs1)CCCO2
InChI: InChI=1S/C12H12O2S/c13-9-7-10-8(3-1-5-14-10)12(9)11-4-2-6-15-11/h2,4,6,10H,1,3,5,7H2
InChIKey: FCVWHDAKNZMSON-UHFFFAOYSA-N
DeepSMILES: O=CCCC=C5ccccs5))))))CCCO6
Scaffold Graph/Node/Bond level: O=C1CC2OCCCC2=C1c1cccs1
Scaffold Graph/Node level: OC1CC2OCCCC2C1C1CCCS1
Scaffold Graph level: CC1CC2CCCCC2C1C1CCCC1
Functional groups: cC1=C(C)CCC1=O; csc; COC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Oxanes
Synonymous chemical names:
chrycorin
External chemical identifiers:
CID:CID_11435957; ChEBI:CHEBI:174112
Chemical structure download


Chrycorin
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 220.29
Log P RDKit 2.65
Topological polar surface area (Å2) RDKit 26.3
Number of hydrogen bond acceptors RDKit 3
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 12
Number of heavy atoms RDKit 15
Number of heteroatoms RDKit 3
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 1
Number of chiral carbon atoms RDKit 1
Stereochemical complexity RDKit 0.08
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 7
Number of sp3 hybridized carbon atoms RDKit 5
Shape complexity RDKit 0.42
Number of rotatable bonds RDKit 1
Number of aliphatic carbocycles RDKit 1
Number of aliphatic heterocycles RDKit 1
Number of aliphatic rings RDKit 2
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 1
Number of aromatic rings RDKit 1
Total number of rings RDKit 3
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 1
Number of saturated rings RDKit 1
Number of Smallest Set of Smallest Rings (SSSR) RDKit 3


Chrycorin
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 0
Ghose rule RDKit Passed
Veber rule RDKit Good
Egan rule RDKit Good
GSK 4/400 rule RDKit Good
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.73


Chrycorin
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -6.75
Number of PAINS structural alerts SwissADME 0
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 No
P-glycoprotein substrate SwissADME No