Chemoinformaics analysis of Coniferyl benzoate
Molecular Weight | 284.311 | nRot | 5 |
Heavy Atom Molecular Weight | 268.183 | nRig | 14 |
Exact Molecular Weight | 284.105 | nRing | 2 |
Solubility: LogS | -4.224 | nHRing | 0 |
Solubility: LogP | 3.522 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 37 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | 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 | 17 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 4 | No. of Arom Bond | 12 |
nHA | 4 | APOL | 42.2667 |
nHD | 1 | BPOL | 20.3913 |
QED | 0.856 |
Synth | 1.905 |
Natural Product Likeliness | 0.522 |
NR-PPAR-gamma | 0.041 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.718 |
Pgp-sub | 0.001 |
HIA | 0.008 |
CACO-2 | -4.685 |
MDCK | 0.0000247 |
BBB | 0.546 |
PPB | 0.994479 |
VDSS | 0.699 |
FU | 0.0160997 |
CYP1A2-inh | 0.98 |
CYP1A2-sub | 0.773 |
CYP2c19-inh | 0.948 |
CYP2c19-sub | 0.111 |
CYP2c9-inh | 0.783 |
CYP2c9-sub | 0.916 |
CYP2d6-inh | 0.82 |
CYP2d6-sub | 0.897 |
CYP3a4-inh | 0.636 |
CYP3a4-sub | 0.271 |
CL | 13.051 |
T12 | 0.93 |
hERG | 0.164 |
Ames | 0.033 |
ROA | 0.09 |
SkinSen | 0.947 |
Carcinogencity | 0.478 |
EI | 0.912 |
Respiratory | 0.485 |
NR-Aromatase | 0.431 |
Antiviral | No |
Prediction | 0.596773 |