IMPPAT Phytochemical information: 
9-Methylfluorene

9-Methylfluorene
Summary

SMILES: CC1c2ccccc2-c2c1cccc2
InChI: InChI=1S/C14H12/c1-10-11-6-2-4-8-13(11)14-9-5-3-7-12(10)14/h2-10H,1H3
InChIKey: ZVEJRZRAUYJYCO-UHFFFAOYSA-N
DeepSMILES: CCcccccc6-cc9cccc6
Scaffold Graph/Node/Bond level: c1ccc2c(c1)Cc1ccccc1-2
Scaffold Graph/Node level: C1CCC2C(C1)CC1CCCCC12
Scaffold Graph level: C1CCC2C(C1)CC1CCCCC12
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Benzenoids
ClassyFire Class: Fluorenes
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
Synonymous chemical names:
9-methyl-fluorene
External chemical identifiers:
CID:CID_17299; ZINC:ZINC000001459890; FDASRS:95M10BKB07; SureChEMBL:SCHEMBL40599; MolPort-001-759-756
Chemical structure download


9-Methylfluorene
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 180.25
Log P RDKit 3.82
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 14
Number of heavy atoms RDKit 14
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 12
Number of sp3 hybridized carbon atoms RDKit 2
Shape complexity RDKit 0.14
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 2
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 2
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


9-Methylfluorene
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 Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.577837


9-Methylfluorene
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 Low
Log Kp (Skin permeation, cm/s) SwissADME -4.48
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


9-Methylfluorene
Human target proteins
Protein identifierHGNC symbolCombined score from STITCH database
ENSP00000283916TMPRSS11D786
The human target proteins were predicted using STITCH, a database of Chemical-Protein interaction networks.