Chemoinformaics analysis of Methyl 2-hydroxy-2-methylbutanoate
Molecular Weight | 132.159 | nRot | 2 |
Heavy Atom Molecular Weight | 120.063 | nRig | 7 |
Exact Molecular Weight | 132.079 | nRing | 0 |
Solubility: LogS | -4.977 | nHRing | 0 |
Solubility: LogP | 10.953 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 21 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 9 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | 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 | 6 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 20.4275 |
nHD | 1 | BPOL | 14.6425 |
QED | 0.028 |
Synth | 4.197 |
Natural Product Likeliness | 0.608 |
NR-PPAR-gamma | 0.684 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.178 |
HIA | 0.049 |
CACO-2 | -5.037 |
MDCK | 0.0000495 |
BBB | 0.004 |
PPB | 1.03082 |
VDSS | 0.957 |
FU | 0.0138003 |
CYP1A2-inh | 0.054 |
CYP1A2-sub | 0.091 |
CYP2c19-inh | 0.253 |
CYP2c19-sub | 0.039 |
CYP2c9-inh | 0.125 |
CYP2c9-sub | 0.98 |
CYP2d6-inh | 0.082 |
CYP2d6-sub | 0.03 |
CYP3a4-inh | 0.69 |
CYP3a4-sub | 0.01 |
CL | 2.082 |
T12 | 0.048 |
hERG | 0.379 |
Ames | 0.061 |
ROA | 0.001 |
SkinSen | 0.993 |
Carcinogencity | 0.401 |
EI | 0.059 |
Respiratory | 0.3 |
NR-Aromatase | 0.166 |
Antiviral | No |
Prediction | 0.967479 |