Chemoinformaics analysis of 3,4-Dihydroxy-2-Methylenebutanoic-Acid
Molecular Weight | 146.142 | nRot | 3 |
Heavy Atom Molecular Weight | 136.062 | nRig | 2 |
Exact Molecular Weight | 146.058 | nRing | 0 |
Solubility: LogS | 0.19 | nHRing | 0 |
Solubility: LogP | -1.002 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | 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 | 4 | APOL | 19.8959 |
nHD | 2 | BPOL | 12.6361 |
QED | 0.398 |
Synth | 3.264 |
Natural Product Likeliness | 2.048 |
NR-PPAR-gamma | 0.009 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.113 |
CACO-2 | -4.792 |
MDCK | 0.00253852 |
BBB | 0.659 |
PPB | 0.141563 |
VDSS | 0.479 |
FU | 0.778936 |
CYP1A2-inh | 0.051 |
CYP1A2-sub | 0.272 |
CYP2c19-inh | 0.017 |
CYP2c19-sub | 0.36 |
CYP2c9-inh | 0.005 |
CYP2c9-sub | 0.083 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.173 |
CYP3a4-inh | 0.005 |
CYP3a4-sub | 0.17 |
CL | 3.948 |
T12 | 0.869 |
hERG | 0.011 |
Ames | 0.243 |
ROA | 0.548 |
SkinSen | 0.326 |
Carcinogencity | 0.033 |
EI | 0.876 |
Respiratory | 0.855 |
NR-Aromatase | 0.129 |
Antiviral | No |
Prediction | 0.962085 |