Chemoinformaics analysis of Acetoveratrone
Molecular Weight | 180.203 | nRot | 3 |
Heavy Atom Molecular Weight | 168.107 | nRig | 7 |
Exact Molecular Weight | 180.079 | nRing | 1 |
Solubility: LogS | -2.081 | nHRing | 0 |
Solubility: LogP | 1.497 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 25 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 13 | No. of Aromatic Carbocycles | 1 |
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 | 10 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 3 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 27.1075 |
nHD | 0 | BPOL | 16.3785 |
QED | 0.666 |
Synth | 1.381 |
Natural Product Likeliness | -0.243 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.038 |
Pgp-sub | 0.005 |
HIA | 0.003 |
CACO-2 | -4.507 |
MDCK | 0.0000298 |
BBB | 0.893 |
PPB | 0.643704 |
VDSS | 0.85 |
FU | 0.300552 |
CYP1A2-inh | 0.966 |
CYP1A2-sub | 0.953 |
CYP2c19-inh | 0.677 |
CYP2c19-sub | 0.845 |
CYP2c9-inh | 0.094 |
CYP2c9-sub | 0.829 |
CYP2d6-inh | 0.025 |
CYP2d6-sub | 0.895 |
CYP3a4-inh | 0.07 |
CYP3a4-sub | 0.448 |
CL | 8.684 |
T12 | 0.879 |
hERG | 0.086 |
Ames | 0.05 |
ROA | 0.027 |
SkinSen | 0.261 |
Carcinogencity | 0.25 |
EI | 0.977 |
Respiratory | 0.05 |
NR-Aromatase | 0.028 |
Antiviral | No |
Prediction | 0.873965 |