Chemoinformaics analysis of Cinnamyl butyrate
Molecular Weight | 204.269 | nRot | 5 |
Heavy Atom Molecular Weight | 188.141 | nRig | 8 |
Exact Molecular Weight | 204.115 | nRing | 1 |
Solubility: LogS | -3.547 | nHRing | 0 |
Solubility: LogP | 3.141 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 31 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 13 | 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 | 33.9827 |
nHD | 0 | BPOL | 18.6553 |
QED | 0.689 |
Synth | 1.908 |
Natural Product Likeliness | 0.491 |
NR-PPAR-gamma | 0.008 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.158 |
Pgp-sub | 0.003 |
HIA | 0.005 |
CACO-2 | -4.539 |
MDCK | 0.0000329 |
BBB | 0.782 |
PPB | 0.944469 |
VDSS | 0.608 |
FU | 0.0529377 |
CYP1A2-inh | 0.994 |
CYP1A2-sub | 0.577 |
CYP2c19-inh | 0.939 |
CYP2c19-sub | 0.291 |
CYP2c9-inh | 0.548 |
CYP2c9-sub | 0.893 |
CYP2d6-inh | 0.152 |
CYP2d6-sub | 0.541 |
CYP3a4-inh | 0.199 |
CYP3a4-sub | 0.307 |
CL | 10.833 |
T12 | 0.858 |
hERG | 0.091 |
Ames | 0.048 |
ROA | 0.089 |
SkinSen | 0.939 |
Carcinogencity | 0.613 |
EI | 0.978 |
Respiratory | 0.118 |
NR-Aromatase | 0.024 |
Antiviral | No |
Prediction | 0.582487 |