Chemoinformaics analysis of Methyl cinnamate
Molecular Weight | 162.188 | nRot | 2 |
Heavy Atom Molecular Weight | 152.108 | nRig | 8 |
Exact Molecular Weight | 162.068 | nRing | 1 |
Solubility: LogS | -2.425 | nHRing | 0 |
Solubility: LogP | 2.638 | 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 | 0.49 |
Synth | 1.604 |
Natural Product Likeliness | 0.396 |
NR-PPAR-gamma | 0.036 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.013 |
Pgp-sub | 0.03 |
HIA | 0.009 |
CACO-2 | -4.418 |
MDCK | 0.0000316 |
BBB | 0.996 |
PPB | 0.886643 |
VDSS | 1.575 |
FU | 0.107035 |
CYP1A2-inh | 0.982 |
CYP1A2-sub | 0.826 |
CYP2c19-inh | 0.814 |
CYP2c19-sub | 0.666 |
CYP2c9-inh | 0.53 |
CYP2c9-sub | 0.539 |
CYP2d6-inh | 0.015 |
CYP2d6-sub | 0.541 |
CYP3a4-inh | 0.028 |
CYP3a4-sub | 0.349 |
CL | 9.542 |
T12 | 0.859 |
hERG | 0.055 |
Ames | 0.452 |
ROA | 0.187 |
SkinSen | 0.949 |
Carcinogencity | 0.211 |
EI | 0.773 |
Respiratory | 0.599 |
NR-Aromatase | 0.032 |
Antiviral | No |
Prediction | 0.88219 |