Chemoinformaics analysis of Methyl 4-vinylbenzoate


Molecular Weight 162.188 nRot 2
Heavy Atom Molecular Weight 152.108 nRig 8
Exact Molecular Weight 162.068 nRing 1
Solubility: LogS -3.513 nHRing 0
Solubility: LogP 2.848 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 12 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 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 2 No. of Arom Bond 6
nHA 2 APOL 24.9719
nHD 0 BPOL 12.6361
QED 0.622
Synth 1.668
Natural Product Likeliness 0.034
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.007
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.464
MDCK 0.000024
BBB 0.667
PPB 0.880429
VDSS 0.981
FU 0.0824919
CYP1A2-inh 0.969
CYP1A2-sub 0.617
CYP2c19-inh 0.383
CYP2c19-sub 0.44
CYP2c9-inh 0.292
CYP2c9-sub 0.748
CYP2d6-inh 0.02
CYP2d6-sub 0.608
CYP3a4-inh 0.037
CYP3a4-sub 0.25
CL 10.657
T12 0.782
hERG 0.07
Ames 0.017
ROA 0.046
SkinSen 0.686
Carcinogencity 0.717
EI 0.984
Respiratory 0.163
NR-Aromatase 0.014
Antiviral No
Prediction 0.877079