IMPPAT Phytochemical information: 
6-Methyl-6-phenylfulvene

6-Methyl-6-phenylfulvene
Summary

SMILES: C/C(=C\1/C=CC=C1)/c1ccccc1
InChI: InChI=1S/C13H12/c1-11(13-9-5-6-10-13)12-7-3-2-4-8-12/h2-10H,1H3
InChIKey: MBNCGVQBXYMZSC-UHFFFAOYSA-N
DeepSMILES: C/C=C/C=CC=C/5)))))/cccccc6
Scaffold Graph/Node/Bond level: C1=CC(=Cc2ccccc2)C=C1
Scaffold Graph/Node level: C1CCC(CC2CCCC2)CC1
Scaffold Graph level: C1CCC(CC2CCCC2)CC1
Functional groups: cC(C)=C1C=CC=C1
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Benzenoids
ClassyFire Class: Benzene and substituted derivatives
ClassyFire Subclass: Phenylpropenes
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
Synonymous chemical names:
6-methyl-6-phenylfulveneb
External chemical identifiers:
CID:CID_592822; ZINC:ZINC000136764005; SureChEMBL:SCHEMBL6890595
Chemical structure download


6-Methyl-6-phenylfulvene
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 168.24
Log P RDKit 3.59
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 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 1
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


6-Methyl-6-phenylfulvene
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 0.600828


6-Methyl-6-phenylfulvene
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 -4.42
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 No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No