Chemoinformaics analysis of 2,3-DIHYDROXYBUTANOIC ACID
Molecular Weight | 120.104 | nRot | 2 |
Heavy Atom Molecular Weight | 112.04 | nRig | 1 |
Exact Molecular Weight | 120.042 | nRing | 0 |
Solubility: LogS | 0.033 | nHRing | 0 |
Solubility: LogP | -1.803 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 16 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 8 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | 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 | 4 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 15.2223 |
nHD | 3 | BPOL | 8.89366 |
QED | 0.377 |
Synth | 3.43 |
Natural Product Likeliness | 0.882 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.195 |
HIA | 0.014 |
CACO-2 | -5.091 |
MDCK | 0.00557221 |
BBB | 0.737 |
PPB | 0.138279 |
VDSS | 0.685 |
FU | 0.810439 |
CYP1A2-inh | 0.016 |
CYP1A2-sub | 0.081 |
CYP2c19-inh | 0.02 |
CYP2c19-sub | 0.249 |
CYP2c9-inh | 0.004 |
CYP2c9-sub | 0.198 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.173 |
CYP3a4-inh | 0.006 |
CYP3a4-sub | 0.033 |
CL | 1.883 |
T12 | 0.923 |
hERG | 0.067 |
Ames | 0.027 |
ROA | 0.011 |
SkinSen | 0.205 |
Carcinogencity | 0.026 |
EI | 0.047 |
Respiratory | 0.03 |
NR-Aromatase | 0.003 |
Antiviral | No |
Prediction | 0.930233 |