Chemoinformaics analysis of Isopentyl cinnamate
Molecular Weight | 218.296 | nRot | 5 |
Heavy Atom Molecular Weight | 200.152 | nRig | 8 |
Exact Molecular Weight | 218.131 | nRing | 1 |
Solubility: LogS | -4.629 | nHRing | 0 |
Solubility: LogP | 3.878 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 34 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 14 | 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 | 36.9863 |
nHD | 0 | BPOL | 20.6617 |
QED | 0.56 |
Synth | 1.808 |
Natural Product Likeliness | 0.291 |
NR-PPAR-gamma | 0.593 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.007 |
Pgp-sub | 0.016 |
HIA | 0.004 |
CACO-2 | -4.381 |
MDCK | 0.0000282 |
BBB | 0.902 |
PPB | 0.951485 |
VDSS | 0.582 |
FU | 0.0476045 |
CYP1A2-inh | 0.982 |
CYP1A2-sub | 0.15 |
CYP2c19-inh | 0.932 |
CYP2c19-sub | 0.169 |
CYP2c9-inh | 0.904 |
CYP2c9-sub | 0.967 |
CYP2d6-inh | 0.135 |
CYP2d6-sub | 0.315 |
CYP3a4-inh | 0.288 |
CYP3a4-sub | 0.233 |
CL | 9.92 |
T12 | 0.313 |
hERG | 0.026 |
Ames | 0.013 |
ROA | 0.013 |
SkinSen | 0.947 |
Carcinogencity | 0.465 |
EI | 0.991 |
Respiratory | 0.173 |
NR-Aromatase | 0.037 |
Antiviral | Yes |
Prediction | 0.613477 |