Chemoinformaics analysis of Phenols
Molecular Weight | 199.278 | nRot | 0 |
Heavy Atom Molecular Weight | 190.206 | nRig | 16 |
Exact Molecular Weight | 199.046 | nRing | 3 |
Solubility: LogS | -5.205 | nHRing | 1 |
Solubility: LogP | 4.384 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 23 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 14 | No. of Aromatic Carbocycles | 2 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 9 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 12 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 12 |
No. of Oxygen atom | 0 | No. of Arom Bond | 12 |
nHA | 2 | APOL | 30.0411 |
nHD | 1 | BPOL | 12.0589 |
QED | 0.589 |
Synth | 1.945 |
Natural Product Likeliness | -0.706 |
NR-PPAR-gamma | 0.033 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.011 |
Pgp-sub | 0.928 |
HIA | 0.005 |
CACO-2 | -4.228 |
MDCK | 0.000015 |
BBB | 0.7 |
PPB | 0.961739 |
VDSS | 5.601 |
FU | 0.0200686 |
CYP1A2-inh | 0.979 |
CYP1A2-sub | 0.826 |
CYP2c19-inh | 0.934 |
CYP2c19-sub | 0.666 |
CYP2c9-inh | 0.752 |
CYP2c9-sub | 0.901 |
CYP2d6-inh | 0.383 |
CYP2d6-sub | 0.911 |
CYP3a4-inh | 0.503 |
CYP3a4-sub | 0.291 |
CL | 11.544 |
T12 | 0.19 |
hERG | 0.025 |
Ames | 0.286 |
ROA | 0.388 |
SkinSen | 0.868 |
Carcinogencity | 0.762 |
EI | 0.946 |
Respiratory | 0.959 |
NR-Aromatase | 0.791 |
Antiviral | No |
Prediction | 0.626245 |