Chemoinformaics analysis of CINNAMYL BENZOATE
Molecular Weight | 238.286 | nRot | 4 |
Heavy Atom Molecular Weight | 224.174 | nRig | 14 |
Exact Molecular Weight | 238.099 | nRing | 2 |
Solubility: LogS | -4.349 | nHRing | 0 |
Solubility: LogP | 4.054 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 32 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 2 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 2 | No. of Arom Bond | 12 |
nHA | 2 | APOL | 37.6591 |
nHD | 0 | BPOL | 16.6489 |
QED | 0.761 |
Synth | 1.65 |
Natural Product Likeliness | 0.163 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.909 |
Pgp-sub | 0 |
HIA | 0.008 |
CACO-2 | -4.595 |
MDCK | 0.0000275 |
BBB | 0.2 |
PPB | 0.99128 |
VDSS | 0.878 |
FU | 0.0165455 |
CYP1A2-inh | 0.989 |
CYP1A2-sub | 0.153 |
CYP2c19-inh | 0.949 |
CYP2c19-sub | 0.072 |
CYP2c9-inh | 0.696 |
CYP2c9-sub | 0.664 |
CYP2d6-inh | 0.124 |
CYP2d6-sub | 0.353 |
CYP3a4-inh | 0.098 |
CYP3a4-sub | 0.209 |
CL | 11.913 |
T12 | 0.819 |
hERG | 0.224 |
Ames | 0.018 |
ROA | 0.019 |
SkinSen | 0.962 |
Carcinogencity | 0.164 |
EI | 0.971 |
Respiratory | 0.258 |
NR-Aromatase | 0.033 |
Antiviral | No |
Prediction | 0.707233 |