Chemoinformaics analysis of 3-Isopropylphenol
Molecular Weight | 136.194 | nRot | 1 |
Heavy Atom Molecular Weight | 124.098 | nRig | 6 |
Exact Molecular Weight | 136.089 | nRing | 1 |
Solubility: LogS | -1.655 | nHRing | 0 |
Solubility: LogP | 2.846 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 22 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 1 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 9 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 1 | No. of Arom Bond | 6 |
nHA | 1 | APOL | 23.8335 |
nHD | 1 | BPOL | 12.0385 |
QED | 0.629 |
Synth | 1.593 |
Natural Product Likeliness | 0.2 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.019 |
HIA | 0.003 |
CACO-2 | -4.384 |
MDCK | 0.0000235 |
BBB | 0.569 |
PPB | 0.848288 |
VDSS | 2.716 |
FU | 0.135498 |
CYP1A2-inh | 0.968 |
CYP1A2-sub | 0.87 |
CYP2c19-inh | 0.722 |
CYP2c19-sub | 0.655 |
CYP2c9-inh | 0.385 |
CYP2c9-sub | 0.799 |
CYP2d6-inh | 0.787 |
CYP2d6-sub | 0.599 |
CYP3a4-inh | 0.188 |
CYP3a4-sub | 0.272 |
CL | 11.936 |
T12 | 0.836 |
hERG | 0.021 |
Ames | 0.016 |
ROA | 0.25 |
SkinSen | 0.511 |
Carcinogencity | 0.174 |
EI | 0.993 |
Respiratory | 0.16 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.918613 |