Chemoinformaics analysis of METHYL 3-HYDROXYBUTANOATE
Molecular Weight | 118.132 | nRot | 2 |
Heavy Atom Molecular Weight | 108.052 | nRig | 7 |
Exact Molecular Weight | 118.063 | nRing | 0 |
Solubility: LogS | -1.579 | nHRing | 0 |
Solubility: LogP | 1.846 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | 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 | 3 | APOL | 17.4239 |
nHD | 1 | BPOL | 12.6361 |
QED | 0.614 |
Synth | 1.519 |
Natural Product Likeliness | 0.099 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.002 |
HIA | 0.007 |
CACO-2 | -4.417 |
MDCK | 0.0000221 |
BBB | 0.601 |
PPB | 0.78038 |
VDSS | 0.818 |
FU | 0.163953 |
CYP1A2-inh | 0.95 |
CYP1A2-sub | 0.735 |
CYP2c19-inh | 0.474 |
CYP2c19-sub | 0.135 |
CYP2c9-inh | 0.132 |
CYP2c9-sub | 0.888 |
CYP2d6-inh | 0.278 |
CYP2d6-sub | 0.606 |
CYP3a4-inh | 0.116 |
CYP3a4-sub | 0.197 |
CL | 13.577 |
T12 | 0.91 |
hERG | 0.05 |
Ames | 0.012 |
ROA | 0.027 |
SkinSen | 0.368 |
Carcinogencity | 0.039 |
EI | 0.989 |
Respiratory | 0.112 |
NR-Aromatase | 0.009 |
Antiviral | No |
Prediction | 0.966077 |