IMPPAT Phytochemical information: 
7-(Iodomethyl)-3a-isopropenyl-6,7-dimethyloctahydro-1H-indene

7-(Iodomethyl)-3a-isopropenyl-6,7-dimethyloctahydro-1H-indene
Summary

SMILES: ICC1(C)C(C)CCC2(C1CCC2)C(=C)C
InChI: InChI=1S/C15H25I/c1-11(2)15-8-5-6-13(15)14(4,10-16)12(3)7-9-15/h12-13H,1,5-10H2,2-4H3
InChIKey: FVNJNDVRBRPHIZ-UHFFFAOYSA-N
DeepSMILES: ICCC)CC)CCCC6CCC5))))C=C)C
Scaffold Graph/Node/Bond level: C1CCC2CCCC2C1
Scaffold Graph/Node level: C1CCC2CCCC2C1
Scaffold Graph level: C1CCC2CCCC2C1
Functional groups: CI; C=C(C)C
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Prenol lipids
ClassyFire Subclass: Monoterpenoids
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Sesquiterpenoids
Synonymous chemical names:
7-(Iodomethyl)-3a-isopropenyl-6,7-dimethyloctahydro-1H-indene
External chemical identifiers:
CID:CID_573073
Chemical structure download


7-(Iodomethyl)-3a-isopropenyl-6,7-dimethyloctahydro-1H-indene
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 332.27
Log P RDKit 5.22
Topological polar surface area (Å2) RDKit 0
Number of hydrogen bond acceptors RDKit 0
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 15
Number of heavy atoms RDKit 16
Number of heteroatoms RDKit 1
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 4
Stereochemical complexity RDKit 0.27
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 2
Number of sp3 hybridized carbon atoms RDKit 13
Shape complexity RDKit 0.87
Number of rotatable bonds RDKit 2
Number of aliphatic carbocycles RDKit 2
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 2
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 2
Number of saturated carbocycles RDKit 2
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 2
Number of Smallest Set of Smallest Rings (SSSR) RDKit 2


7-(Iodomethyl)-3a-isopropenyl-6,7-dimethyloctahydro-1H-indene
Drug-likeness properties
Property nameToolProperty 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 0
Ghose filter RDKit Passed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.369402


7-(Iodomethyl)-3a-isopropenyl-6,7-dimethyloctahydro-1H-indene
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Poorly soluble
Solubility class [Silicos-IT] SwissADME Moderately soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -3.36
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 3
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME Yes
CYP2C9 inhibitor SwissADME Yes
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No