Chemoinformaics analysis of ALPHA-METHYL-BETA-HYDROXYBUTYRIC-ACID
Molecular Weight | 118.132 | nRot | 2 |
Heavy Atom Molecular Weight | 108.052 | nRig | 1 |
Exact Molecular Weight | 118.063 | nRing | 0 |
Solubility: LogS | 0.668 | nHRing | 0 |
Solubility: LogP | -0.268 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 18 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 8 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | 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 | 5 | 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 | 17.4239 |
nHD | 2 | BPOL | 10.9001 |
QED | 0.54 |
Synth | 3.131 |
Natural Product Likeliness | 1.644 |
NR-PPAR-gamma | 0.009 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.004 |
HIA | 0.029 |
CACO-2 | -5.343 |
MDCK | 0.004198 |
BBB | 0.93 |
PPB | 0.165488 |
VDSS | 0.376 |
FU | 0.699718 |
CYP1A2-inh | 0.014 |
CYP1A2-sub | 0.181 |
CYP2c19-inh | 0.023 |
CYP2c19-sub | 0.248 |
CYP2c9-inh | 0.004 |
CYP2c9-sub | 0.791 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.187 |
CYP3a4-inh | 0.007 |
CYP3a4-sub | 0.035 |
CL | 6.225 |
T12 | 0.827 |
hERG | 0.009 |
Ames | 0.004 |
ROA | 0.09 |
SkinSen | 0.09 |
Carcinogencity | 0.015 |
EI | 0.97 |
Respiratory | 0.039 |
NR-Aromatase | 0.003 |
Antiviral | No |
Prediction | 0.965577 |