Chemoinformaics analysis of 4-HYDROXY-3,3-DIMETHYL-2-OXOBUTANOIC ACID
Molecular Weight | 146.142 | nRot | 3 |
Heavy Atom Molecular Weight | 136.062 | nRig | 21 |
Exact Molecular Weight | 146.058 | nRing | 0 |
Solubility: LogS | -7.034 | nHRing | 0 |
Solubility: LogP | 6.902 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 20 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | 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 | 4 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 19.8959 |
nHD | 2 | BPOL | 11.7681 |
QED | 0.489 |
Synth | 4.651 |
Natural Product Likeliness | 2.888 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.018 |
Pgp-sub | 0.001 |
HIA | 0.012 |
CACO-2 | -4.593 |
MDCK | 0.00000853 |
BBB | 0.885 |
PPB | 0.988409 |
VDSS | 1.516 |
FU | 0.0142461 |
CYP1A2-inh | 0.062 |
CYP1A2-sub | 0.554 |
CYP2c19-inh | 0.064 |
CYP2c19-sub | 0.936 |
CYP2c9-inh | 0.123 |
CYP2c9-sub | 0.104 |
CYP2d6-inh | 0.02 |
CYP2d6-sub | 0.549 |
CYP3a4-inh | 0.451 |
CYP3a4-sub | 0.719 |
CL | 17.724 |
T12 | 0.011 |
hERG | 0.003 |
Ames | 0.019 |
ROA | 0.067 |
SkinSen | 0.016 |
Carcinogencity | 0.032 |
EI | 0.016 |
Respiratory | 0.63 |
NR-Aromatase | 0.003 |
Antiviral | No |
Prediction | 0.965085 |