IMPPAT Phytochemical information: 
1,1,2-Trimethyl-1,2-dihydronaphthalene

1,1,2-Trimethyl-1,2-dihydronaphthalene
Summary

SMILES: CC1C=Cc2c(C1(C)C)cccc2
InChI: InChI=1S/C13H16/c1-10-8-9-11-6-4-5-7-12(11)13(10,2)3/h4-10H,1-3H3
InChIKey: LNTKBBRCAIFQLG-UHFFFAOYSA-N
DeepSMILES: CCC=CccC6C)C))cccc6
Scaffold Graph/Node/Bond level: C1=Cc2ccccc2CC1
Scaffold Graph/Node level: C1CCC2CCCCC2C1
Scaffold Graph level: C1CCC2CCCCC2C1
Functional groups: cC=CC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Benzenoids
ClassyFire Class: Naphthalenes
NP Classifier Biosynthetic pathway: Terpenoids
Synonymous chemical names:
trimethyldihydronaphthalene *, trimethyl dihydronaphthalene, trimehyldihydronaphthalene
External chemical identifiers:
CID:CID_71407484; SureChEMBL:SCHEMBL18394586
Chemical structure download


1,1,2-Trimethyl-1,2-dihydronaphthalene
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 172.27
Log P RDKit 3.63
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 13
Number of heavy atoms RDKit 13
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 0.08
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 8
Number of sp3 hybridized carbon atoms RDKit 5
Shape complexity RDKit 0.38
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


1,1,2-Trimethyl-1,2-dihydronaphthalene
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 0.56


1,1,2-Trimethyl-1,2-dihydronaphthalene
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 -4.36
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 No
CYP2D6 inhibitor SwissADME Yes
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No