IMPPAT Phytochemical information: 
3-Methyldibenzothiophene

3-Methyldibenzothiophene
Summary

SMILES: Cc1ccc2c(c1)sc1c2cccc1
InChI: InChI=1S/C13H10S/c1-9-6-7-11-10-4-2-3-5-12(10)14-13(11)8-9/h2-8H,1H3
InChIKey: URUCEYZTJIJMLX-UHFFFAOYSA-N
DeepSMILES: Ccccccc6)scc5cccc6
Scaffold Graph/Node/Bond level: c1ccc2c(c1)sc1ccccc12
Scaffold Graph/Node level: C1CCC2C(C1)SC1CCCCC12
Scaffold Graph level: C1CCC2C(C1)CC1CCCCC12
Functional groups: csc
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Benzothiophenes
ClassyFire Subclass: Dibenzothiophenes
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
Synonymous chemical names:
3-methyl dibenzothiophene
External chemical identifiers:
CID:CID_27940; ZINC:ZINC000002018369; SureChEMBL:SCHEMBL808361
Chemical structure download


3-Methyldibenzothiophene
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 198.29
Log P RDKit 4.36
Topological polar surface area (Å2) RDKit 0
Number of hydrogen bond acceptors RDKit 1
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 13
Number of heavy atoms RDKit 14
Number of heteroatoms RDKit 1
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 1
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 12
Number of sp3 hybridized carbon atoms RDKit 1
Shape complexity RDKit 0.08
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 2
Number of aromatic heterocycles RDKit 1
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


3-Methyldibenzothiophene
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 0.503099


3-Methyldibenzothiophene
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 Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -4.14
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME Yes
CYP2C19 inhibitor SwissADME Yes
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME Yes