Chemoinformaics analysis of 2,3-DIHYDROXY-3-METHYLPENTANOIC ACID
Molecular Weight | 148.158 | nRot | 3 |
Heavy Atom Molecular Weight | 136.062 | nRig | 1 |
Exact Molecular Weight | 148.074 | nRing | 0 |
Solubility: LogS | -6.544 | nHRing | 0 |
Solubility: LogP | 7.371 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 22 | 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 | 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 | 4 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 21.2295 |
nHD | 3 | BPOL | 12.9065 |
QED | 0.284 |
Synth | 2.067 |
Natural Product Likeliness | 0.945 |
NR-PPAR-gamma | 0.462 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.022 |
HIA | 0.005 |
CACO-2 | -4.664 |
MDCK | 0.0000146 |
BBB | 0.103 |
PPB | 0.9731 |
VDSS | 3.433 |
FU | 0.0194088 |
CYP1A2-inh | 0.516 |
CYP1A2-sub | 0.184 |
CYP2c19-inh | 0.355 |
CYP2c19-sub | 0.053 |
CYP2c9-inh | 0.185 |
CYP2c9-sub | 0.947 |
CYP2d6-inh | 0.039 |
CYP2d6-sub | 0.075 |
CYP3a4-inh | 0.25 |
CYP3a4-sub | 0.037 |
CL | 6.095 |
T12 | 0.161 |
hERG | 0.169 |
Ames | 0.005 |
ROA | 0.01 |
SkinSen | 0.966 |
Carcinogencity | 0.052 |
EI | 0.931 |
Respiratory | 0.082 |
NR-Aromatase | 0.387 |
Antiviral | No |
Prediction | 0.960787 |