Chemoinformaics analysis of 2-HYDROXYISOBUTYRIC ACID
Molecular Weight | 104.105 | nRot | 1 |
Heavy Atom Molecular Weight | 96.041 | nRig | 1 |
Exact Molecular Weight | 104.047 | nRing | 0 |
Solubility: LogS | 0.527 | nHRing | 0 |
Solubility: LogP | -0.361 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 15 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 7 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 8 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 4 | 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 | 2 | APOL | 14.4203 |
nHD | 2 | BPOL | 8.89366 |
QED | 0.486 |
Synth | 2.089 |
Natural Product Likeliness | 0.746 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.009 |
HIA | 0.014 |
CACO-2 | -5.527 |
MDCK | 0.00406998 |
BBB | 0.923 |
PPB | 0.124025 |
VDSS | 0.288 |
FU | 0.796671 |
CYP1A2-inh | 0.033 |
CYP1A2-sub | 0.12 |
CYP2c19-inh | 0.02 |
CYP2c19-sub | 0.094 |
CYP2c9-inh | 0.006 |
CYP2c9-sub | 0.068 |
CYP2d6-inh | 0.021 |
CYP2d6-sub | 0.113 |
CYP3a4-inh | 0.025 |
CYP3a4-sub | 0.101 |
CL | 1.555 |
T12 | 0.675 |
hERG | 0.009 |
Ames | 0.012 |
ROA | 0.034 |
SkinSen | 0.149 |
Carcinogencity | 0.038 |
EI | 0.979 |
Respiratory | 0.015 |
NR-Aromatase | 0.003 |
Antiviral | No |
Prediction | 0.965167 |