IMPPAT Phytochemical information: 
gamma-Dehydro-Ar-himachalene

gamma-Dehydro-Ar-himachalene
Summary

SMILES: Cc1ccc2c(c1)C(C)(C)CC=CC2C
InChI: InChI=1S/C15H20/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h5-8,10,12H,9H2,1-4H3
InChIKey: KSQQTNWAKSYGCR-UHFFFAOYSA-N
DeepSMILES: Ccccccc6)CC)C)CC=CC7C
Scaffold Graph/Node/Bond level: C1=CCc2ccccc2CC1
Scaffold Graph/Node level: C1CCC2CCCCC2CC1
Scaffold Graph level: C1CCC2CCCCC2CC1
Functional groups: CC=CC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Benzenoids
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Sesquiterpenoids
NP Classifier Class: Himachalane sesquiterpenoids
Synonymous chemical names:
gamma-Dehydro-Ar-himachalene, gamma-dehydro-ar-himachalene, γ-dehydro-ar-himachalene
External chemical identifiers:
CID:CID_6428455
Chemical structure download


gamma-Dehydro-Ar-himachalene
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 200.33
Log P RDKit 4.34
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 15
Number of heteroatoms RDKit 0
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 1
Stereochemical complexity RDKit 0.07
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 8
Number of sp3 hybridized carbon atoms RDKit 7
Shape complexity RDKit 0.47
Number of rotatable bonds RDKit 0
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 0
Number of aromatic rings RDKit 1
Total number of rings RDKit 2
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 2


gamma-Dehydro-Ar-himachalene
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 Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.546551


gamma-Dehydro-Ar-himachalene
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Moderately 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 -4.06
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 1
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME Yes
CYP2D6 inhibitor SwissADME Yes
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No