IMPPAT Phytochemical information: 
2-Methyl-trans-decalin

2-Methyl-trans-decalin
Summary

SMILES: CC1CC[C@H]2[C@H](C1)CCCC2
InChI: InChI=1S/C11H20/c1-9-6-7-10-4-2-3-5-11(10)8-9/h9-11H,2-8H2,1H3/t9?,10-,11-/m0/s1
InChIKey: GREARFRXIFVLGB-DVRYWGNFSA-N
DeepSMILES: CCCC[C@H][C@H]C6)CCCC6
Scaffold Graph/Node/Bond level: C1CCC2CCCCC2C1
Scaffold Graph/Node level: C1CCC2CCCCC2C1
Scaffold Graph level: C1CCC2CCCCC2C1
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Hydrocarbons
ClassyFire Class: Polycyclic hydrocarbons
Synonymous chemical names:
2-Methyl-trans-decalin
External chemical identifiers:
CID:CID_59076990
Chemical structure download


2-Methyl-trans-decalin
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 152.28
Log P RDKit 3.61
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 11
Number of heavy atoms RDKit 11
Number of heteroatoms RDKit 0
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 3
Stereochemical complexity RDKit 0.27
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 0
Number of sp3 hybridized carbon atoms RDKit 11
Shape complexity RDKit 1
Number of rotatable bonds RDKit 0
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


2-Methyl-trans-decalin
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 1
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 0.497143


2-Methyl-trans-decalin
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 Low
Log Kp (Skin permeation, cm/s) SwissADME -3.77
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 Yes
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No