Chemoinformaics analysis of torvanol A
Molecular Weight | 452.437 | nRot | 7 |
Heavy Atom Molecular Weight | 432.277 | nRig | 21 |
Exact Molecular Weight | 452.078 | nRing | 3 |
Solubility: LogS | -2.211 | nHRing | 1 |
Solubility: LogP | 0.907 | No. of Aliphatic Rings | 1 |
Acid Count | 2 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 51 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 2 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 10 | No. of Arom Bond | 12 |
nHA | 8 | APOL | 57.6559 |
nHD | 3 | BPOL | 34.5321 |
QED | 0.422 |
Synth | 3.543 |
Natural Product Likeliness | 1.34 |
NR-PPAR-gamma | 0.686 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.008 |
Pgp-sub | 0.005 |
HIA | 0.916 |
CACO-2 | -5.664 |
MDCK | 0.0000108 |
BBB | 0.003 |
PPB | 1.00006 |
VDSS | 0.192 |
FU | 0.016649 |
CYP1A2-inh | 0.033 |
CYP1A2-sub | 0.696 |
CYP2c19-inh | 0.034 |
CYP2c19-sub | 0.058 |
CYP2c9-inh | 0.104 |
CYP2c9-sub | 0.427 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.182 |
CYP3a4-inh | 0.008 |
CYP3a4-sub | 0.051 |
CL | 0.875 |
T12 | 0.281 |
hERG | 0.107 |
Ames | 0.338 |
ROA | 0.508 |
SkinSen | 0.769 |
Carcinogencity | 0.807 |
EI | 0.04 |
Respiratory | 0.962 |
NR-Aromatase | 0.041 |
Antiviral | Yes |
Prediction | 0.775633 |