Chemoinformaics analysis of 2-Isopropyl-4-methoxy-5-methyl-phenol
Molecular Weight | 180.247 | nRot | 2 |
Heavy Atom Molecular Weight | 164.119 | nRig | 6 |
Exact Molecular Weight | 180.115 | nRing | 1 |
Solubility: LogS | -2.706 | nHRing | 0 |
Solubility: LogP | 3.14 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 29 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 13 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 11 | 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 | 30.6427 |
nHD | 1 | BPOL | 17.7873 |
QED | 0.758 |
Synth | 1.94 |
Natural Product Likeliness | 0.592 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.005 |
Pgp-sub | 0.071 |
HIA | 0.008 |
CACO-2 | -4.536 |
MDCK | 0.0000212 |
BBB | 0.789 |
PPB | 0.953937 |
VDSS | 2.657 |
FU | 0.0467931 |
CYP1A2-inh | 0.947 |
CYP1A2-sub | 0.958 |
CYP2c19-inh | 0.494 |
CYP2c19-sub | 0.885 |
CYP2c9-inh | 0.317 |
CYP2c9-sub | 0.865 |
CYP2d6-inh | 0.613 |
CYP2d6-sub | 0.909 |
CYP3a4-inh | 0.149 |
CYP3a4-sub | 0.503 |
CL | 10.181 |
T12 | 0.692 |
hERG | 0.012 |
Ames | 0.054 |
ROA | 0.148 |
SkinSen | 0.455 |
Carcinogencity | 0.308 |
EI | 0.976 |
Respiratory | 0.605 |
NR-Aromatase | 0.012 |
Antiviral | No |
Prediction | 0.772157 |