Chemoinformaics analysis of 2-Hydroxy-4-isopropyl-1-me
Molecular Weight | 204.222 | nRot | 6 |
Heavy Atom Molecular Weight | 188.094 | nRig | 2 |
Exact Molecular Weight | 204.1 | nRing | 0 |
Solubility: LogS | -0.467 | nHRing | 0 |
Solubility: LogP | -0.017 | No. of Aliphatic Rings | 0 |
Acid Count | 2 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 30 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 14 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | 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 | 9 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 29.7087 |
nHD | 3 | BPOL | 17.7873 |
QED | 0.529 |
Synth | 3.378 |
Natural Product Likeliness | 0.848 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.122 |
HIA | 0.024 |
CACO-2 | -5.759 |
MDCK | 0.00538587 |
BBB | 0.654 |
PPB | 0.368982 |
VDSS | 0.27 |
FU | 0.678666 |
CYP1A2-inh | 0.006 |
CYP1A2-sub | 0.065 |
CYP2c19-inh | 0.014 |
CYP2c19-sub | 0.108 |
CYP2c9-inh | 0.003 |
CYP2c9-sub | 0.913 |
CYP2d6-inh | 0.009 |
CYP2d6-sub | 0.139 |
CYP3a4-inh | 0.007 |
CYP3a4-sub | 0.07 |
CL | 3.728 |
T12 | 0.917 |
hERG | 0.004 |
Ames | 0.016 |
ROA | 0.037 |
SkinSen | 0.324 |
Carcinogencity | 0.067 |
EI | 0.982 |
Respiratory | 0.07 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.947379 |