Chemoinformaics analysis of Trans-resversatrol
Molecular Weight | 228.247 | nRot | 2 |
Heavy Atom Molecular Weight | 216.151 | nRig | 13 |
Exact Molecular Weight | 228.079 | nRing | 2 |
Solubility: LogS | -2.273 | nHRing | 0 |
Solubility: LogP | 2.994 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 29 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 2 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | 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 | 12 |
No. of Oxygen atom | 3 | No. of Arom Bond | 12 |
nHA | 3 | APOL | 33.7875 |
nHD | 3 | BPOL | 12.0385 |
QED | 0.692 |
Synth | 2.112 |
Natural Product Likeliness | 0.754 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.455 |
Pgp-sub | 0.102 |
HIA | 0.012 |
CACO-2 | -4.916 |
MDCK | 0.0000143 |
BBB | 0.032 |
PPB | 0.972684 |
VDSS | 0.822 |
FU | 0.0262024 |
CYP1A2-inh | 0.976 |
CYP1A2-sub | 0.11 |
CYP2c19-inh | 0.229 |
CYP2c19-sub | 0.056 |
CYP2c9-inh | 0.356 |
CYP2c9-sub | 0.957 |
CYP2d6-inh | 0.629 |
CYP2d6-sub | 0.915 |
CYP3a4-inh | 0.943 |
CYP3a4-sub | 0.163 |
CL | 15.661 |
T12 | 0.924 |
hERG | 0.109 |
Ames | 0.076 |
ROA | 0.451 |
SkinSen | 0.959 |
Carcinogencity | 0.287 |
EI | 0.97 |
Respiratory | 0.405 |
NR-Aromatase | 0.413 |
Antiviral | No |
Prediction | 0.731179 |