Chemoinformaics analysis of Phenol, 2-methoxy
Molecular Weight | 867.008 | nRot | 18 |
Heavy Atom Molecular Weight | 812.576 | nRig | 20 |
Exact Molecular Weight | 866.378 | nRing | 6 |
Solubility: LogS | -5.574 | nHRing | 2 |
Solubility: LogP | 5.793 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 6 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 118 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 64 | No. of Aromatic Carbocycles | 4 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 54 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 52 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 34 |
No. of Oxygen atom | 10 | No. of Arom Bond | 34 |
nHA | 12 | APOL | 133.067 |
nHD | 2 | BPOL | 68.0612 |
QED | 0.412 |
Synth | 2.813 |
Natural Product Likeliness | 0.424 |
NR-PPAR-gamma | 0.584 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 1 |
Pgp-sub | 0.056 |
HIA | 0.011 |
CACO-2 | -5.06 |
MDCK | 0.000012 |
BBB | 0.044 |
PPB | 1.00211 |
VDSS | 1.367 |
FU | 0.0135194 |
CYP1A2-inh | 0.542 |
CYP1A2-sub | 0.943 |
CYP2c19-inh | 0.712 |
CYP2c19-sub | 0.52 |
CYP2c9-inh | 0.713 |
CYP2c9-sub | 0.942 |
CYP2d6-inh | 0.045 |
CYP2d6-sub | 0.961 |
CYP3a4-inh | 0.403 |
CYP3a4-sub | 0.761 |
CL | 10.512 |
T12 | 0.455 |
hERG | 0.724 |
Ames | 0.916 |
ROA | 0.025 |
SkinSen | 0.948 |
Carcinogencity | 0.587 |
EI | 0.019 |
Respiratory | 0.427 |
NR-Aromatase | 0.584 |
Antiviral | Yes |
Prediction | 0.651122 |