Chemoinformaics analysis of 1-METHYL-4-PROP-1-EN-2-YLBENZENE


Molecular Weight 132.206 nRot 1
Heavy Atom Molecular Weight 120.11 nRig 20
Exact Molecular Weight 132.094 nRing 1
Solubility: LogS 0.21 nHRing 0
Solubility: LogP 0.395 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 22 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 1
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 0 No. of Arom Bond 6
nHA 0 APOL 24.7015
nHD 0 BPOL 12.0385
QED 0.824
Synth 3.545
Natural Product Likeliness 1.934
NR-PPAR-gamma 0.033
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.98
HIA 0.954
CACO-2 -5.846
MDCK 0.00000489
BBB 0.147
PPB 0.468882
VDSS 2.084
FU 0.349862
CYP1A2-inh 0.074
CYP1A2-sub 0.961
CYP2c19-inh 0.017
CYP2c19-sub 0.157
CYP2c9-inh 0.001
CYP2c9-sub 0.389
CYP2d6-inh 0.01
CYP2d6-sub 0.932
CYP3a4-inh 0.046
CYP3a4-sub 0.612
CL 3.18
T12 0.896
hERG 0.109
Ames 0.162
ROA 0.254
SkinSen 0.176
Carcinogencity 0.021
EI 0.013
Respiratory 0.383
NR-Aromatase 0.016
Antiviral No
Prediction 0.913835