Chemoinformaics analysis of Phenol, 3-methoxy-2-methyl
Molecular Weight | 352.434 | nRot | 6 |
Heavy Atom Molecular Weight | 328.242 | nRig | 17 |
Exact Molecular Weight | 352.179 | nRing | 3 |
Solubility: LogS | -4.614 | nHRing | 1 |
Solubility: LogP | 5.381 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 50 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 21 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 17 |
No. of Oxygen atom | 3 | No. of Arom Bond | 17 |
nHA | 4 | APOL | 55.679 |
nHD | 2 | BPOL | 28.119 |
QED | 0.643 |
Synth | 2.503 |
Natural Product Likeliness | -0.339 |
NR-PPAR-gamma | 0.894 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.611 |
Pgp-sub | 0.036 |
HIA | 0.011 |
CACO-2 | -5.008 |
MDCK | 0.0000128 |
BBB | 0.067 |
PPB | 1.00035 |
VDSS | 1.024 |
FU | 0.00816732 |
CYP1A2-inh | 0.928 |
CYP1A2-sub | 0.95 |
CYP2c19-inh | 0.966 |
CYP2c19-sub | 0.269 |
CYP2c9-inh | 0.95 |
CYP2c9-sub | 0.927 |
CYP2d6-inh | 0.841 |
CYP2d6-sub | 0.895 |
CYP3a4-inh | 0.852 |
CYP3a4-sub | 0.607 |
CL | 5.51 |
T12 | 0.207 |
hERG | 0.104 |
Ames | 0.325 |
ROA | 0.427 |
SkinSen | 0.352 |
Carcinogencity | 0.117 |
EI | 0.421 |
Respiratory | 0.718 |
NR-Aromatase | 0.942 |
Antiviral | Yes |
Prediction | 0.692123 |