Chemoinformaics analysis of Benzenediol
Molecular Weight | 110.112 | nRot | 0 |
Heavy Atom Molecular Weight | 104.064 | nRig | 6 |
Exact Molecular Weight | 110.037 | nRing | 1 |
Solubility: LogS | 0.369 | nHRing | 0 |
Solubility: LogP | 1.018 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 14 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 8 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 6 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 6 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 2 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 15.6248 |
nHD | 2 | BPOL | 6.01924 |
QED | 0.491 |
Synth | 1.503 |
Natural Product Likeliness | 0.521 |
NR-PPAR-gamma | 0.014 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.003 |
HIA | 0.016 |
CACO-2 | -4.444 |
MDCK | 0.0000212 |
BBB | 0.083 |
PPB | 0.562465 |
VDSS | 0.681 |
FU | 0.298412 |
CYP1A2-inh | 0.354 |
CYP1A2-sub | 0.398 |
CYP2c19-inh | 0.105 |
CYP2c19-sub | 0.093 |
CYP2c9-inh | 0.058 |
CYP2c9-sub | 0.664 |
CYP2d6-inh | 0.213 |
CYP2d6-sub | 0.648 |
CYP3a4-inh | 0.027 |
CYP3a4-sub | 0.201 |
CL | 19.007 |
T12 | 0.93 |
hERG | 0.005 |
Ames | 0.62 |
ROA | 0.898 |
SkinSen | 0.933 |
Carcinogencity | 0.726 |
EI | 0.991 |
Respiratory | 0.906 |
NR-Aromatase | 0.046 |
Antiviral | No |
Prediction | 0.893627 |