IMPPAT Phytochemical information: 
1-Ethenylnaphthalene;2-ethenylnaphthalene

1-Ethenylnaphthalene;2-ethenylnaphthalene
Summary

SMILES: C=Cc1cccc2c1cccc2.C=Cc1ccc2c(c1)cccc2
InChI: InChI=1S/2C12H10/c1-2-10-7-5-8-11-6-3-4-9-12(10)11;1-2-10-7-8-11-5-3-4-6-12(11)9-10/h2*2-9H,1H2
InChIKey: WHKQKJYDBPVOLB-UHFFFAOYSA-N
DeepSMILES: C=Ccccccc6cccc6.C=Ccccccc6)cccc6
Functional groups: cC=C
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Benzenoids
ClassyFire Class: Naphthalenes
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Phenanthrenoids
NP Classifier Class: Phenanthrenes
Synonymous chemical names:
1-ethenylnaphthalene
External chemical identifiers:
CID:CID_21317873; SureChEMBL:SCHEMBL3807899
Chemical structure download


1-Ethenylnaphthalene;2-ethenylnaphthalene
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 308.42
Log P RDKit 6.97
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 24
Number of heavy atoms RDKit 24
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 24
Number of sp3 hybridized carbon atoms RDKit 0
Shape complexity RDKit 0
Number of rotatable bonds RDKit 2
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 4
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 4
Total number of rings RDKit 4
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 4


1-Ethenylnaphthalene;2-ethenylnaphthalene
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 1
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 1
Ghose filter RDKit Failed
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 0.37504


1-Ethenylnaphthalene;2-ethenylnaphthalene
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Poorly soluble
Solubility class [Silicos-IT] SwissADME Moderately soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -2.58
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME Yes
CYP2C9 inhibitor SwissADME Yes
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME Yes