Chemoinformaics analysis of Vicodiol
Molecular Weight | 170.252 | nRot | 1 |
Heavy Atom Molecular Weight | 152.108 | nRig | 8 |
Exact Molecular Weight | 170.131 | nRing | 2 |
Solubility: LogS | -0.666 | nHRing | 0 |
Solubility: LogP | 0.99 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 30 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 30.3063 |
nHD | 2 | BPOL | 18.0577 |
QED | 0.62 |
Synth | 4.885 |
Natural Product Likeliness | 3.304 |
NR-PPAR-gamma | 0.017 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.004 |
HIA | 0.009 |
CACO-2 | -4.405 |
MDCK | 0.000023 |
BBB | 0.867 |
PPB | 0.584367 |
VDSS | 1.021 |
FU | 0.536955 |
CYP1A2-inh | 0.032 |
CYP1A2-sub | 0.48 |
CYP2c19-inh | 0.019 |
CYP2c19-sub | 0.824 |
CYP2c9-inh | 0.036 |
CYP2c9-sub | 0.221 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.522 |
CYP3a4-inh | 0.031 |
CYP3a4-sub | 0.237 |
CL | 10.227 |
T12 | 0.636 |
hERG | 0.028 |
Ames | 0.023 |
ROA | 0.114 |
SkinSen | 0.709 |
Carcinogencity | 0.105 |
EI | 0.6 |
Respiratory | 0.393 |
NR-Aromatase | 0.017 |
Antiviral | No |
Prediction | 0.929039 |