Chemoinformaics analysis of Vladinol D
Molecular Weight | 374.389 | nRot | 6 |
Heavy Atom Molecular Weight | 352.213 | nRig | 18 |
Exact Molecular Weight | 374.137 | nRing | 3 |
Solubility: LogS | -3.95 | nHRing | 1 |
Solubility: LogP | 1.705 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 49 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 20 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 7 | No. of Arom Bond | 12 |
nHA | 7 | APOL | 53.6834 |
nHD | 3 | BPOL | 28.1466 |
QED | 0.666 |
Synth | 3.478 |
Natural Product Likeliness | 1.277 |
NR-PPAR-gamma | 0.355 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.013 |
Pgp-sub | 0.016 |
HIA | 0.019 |
CACO-2 | -4.82 |
MDCK | 0.00000655 |
BBB | 0.247 |
PPB | 0.930034 |
VDSS | 0.552 |
FU | 0.0925221 |
CYP1A2-inh | 0.14 |
CYP1A2-sub | 0.775 |
CYP2c19-inh | 0.058 |
CYP2c19-sub | 0.448 |
CYP2c9-inh | 0.333 |
CYP2c9-sub | 0.602 |
CYP2d6-inh | 0.187 |
CYP2d6-sub | 0.69 |
CYP3a4-inh | 0.6 |
CYP3a4-sub | 0.522 |
CL | 12.074 |
T12 | 0.882 |
hERG | 0.097 |
Ames | 0.235 |
ROA | 0.105 |
SkinSen | 0.467 |
Carcinogencity | 0.37 |
EI | 0.363 |
Respiratory | 0.043 |
NR-Aromatase | 0.687 |
Antiviral | No |
Prediction | 0.543703 |