IMPPAT Phytochemical information: 
1,2,3,4-Tetramethylcyclohexane

1,2,3,4-Tetramethylcyclohexane
Summary

SMILES: CC1C(C)CCC(C1C)C
InChI: InChI=1S/C10H20/c1-7-5-6-8(2)10(4)9(7)3/h7-10H,5-6H2,1-4H3
InChIKey: OOQVBBNTNKHXSN-UHFFFAOYSA-N
DeepSMILES: CCCC)CCCC6C))C
Scaffold Graph/Node/Bond level: C1CCCCC1
Scaffold Graph/Node level: C1CCCCC1
Scaffold Graph level: C1CCCCC1
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Hydrocarbons
ClassyFire Class: Saturated hydrocarbons
ClassyFire Subclass: Cycloalkanes
NP Classifier Biosynthetic pathway: Fatty acids|Terpenoids
NP Classifier Superclass: Fatty acyls
NP Classifier Class: Hydrocarbons
Synonymous chemical names:
1r,2c,3t,4t-tetramethyl cyclohexane
External chemical identifiers:
CID:CID_94277; SureChEMBL:SCHEMBL1760795
Chemical structure download


1,2,3,4-Tetramethylcyclohexane
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 140.27
Log P RDKit 3.32
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 10
Number of heavy atoms RDKit 10
Number of heteroatoms RDKit 0
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 4
Stereochemical complexity RDKit 0.4
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 0
Number of sp3 hybridized carbon atoms RDKit 10
Shape complexity RDKit 1
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 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 1
Number of saturated carbocycles RDKit 1
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 1
Number of Smallest Set of Smallest Rings (SSSR) RDKit 1


1,2,3,4-Tetramethylcyclohexane
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 1
Ghose rule RDKit Failed
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 0.48


1,2,3,4-Tetramethylcyclohexane
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 -4.13
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