IMPPAT Phytochemical information: 
2-Methylanthracene

2-Methylanthracene
Summary

SMILES: Cc1ccc2c(c1)cc1c(c2)cccc1
InChI: InChI=1S/C15H12/c1-11-6-7-14-9-12-4-2-3-5-13(12)10-15(14)8-11/h2-10H,1H3
InChIKey: GYMFBYTZOGMSQJ-UHFFFAOYSA-N
DeepSMILES: Ccccccc6)cccc6)cccc6
Scaffold Graph/Node/Bond level: c1ccc2cc3ccccc3cc2c1
Scaffold Graph/Node level: C1CCC2CC3CCCCC3CC2C1
Scaffold Graph level: C1CCC2CC3CCCCC3CC2C1
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Benzenoids
ClassyFire Class: Anthracenes
Synonymous chemical names:
2-methylanthracene
External chemical identifiers:
CID:CID_11936; ChEMBL:CHEMBL1797266; ZINC:ZINC000001562044; FDASRS:6C868JOV4A; SureChEMBL:SCHEMBL167213; MolPort-006-112-071
Chemical structure download


2-Methylanthracene
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 192.26
Log P RDKit 4.3
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 0
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 14
Number of sp3 hybridized carbon atoms RDKit 1
Shape complexity RDKit 0.07
Number of rotatable bonds RDKit 0
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 3
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 3
Total number of rings RDKit 3
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 3


2-Methylanthracene
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 Bad
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.47


2-Methylanthracene
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Moderately soluble
Solubility class [Silicos-IT] SwissADME Poorly soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -4.26
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 1
CYP1A2 inhibitor SwissADME Yes
CYP2C19 inhibitor SwissADME Yes
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No