Chemoinformaics analysis of Ethyl 4-hydroxy-3-methylbut-2-enoate
Molecular Weight | 144.17 | nRot | 3 |
Heavy Atom Molecular Weight | 132.074 | nRig | 2 |
Exact Molecular Weight | 144.079 | nRing | 0 |
Solubility: LogS | -0.211 | nHRing | 0 |
Solubility: LogP | 0.648 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | 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 | 3 | 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 | 7 | 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 | 22.0975 |
nHD | 1 | BPOL | 14.6425 |
QED | 0.432 |
Synth | 2.88 |
Natural Product Likeliness | 0.928 |
NR-PPAR-gamma | 0.487 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.018 |
Pgp-sub | 0.001 |
HIA | 0.003 |
CACO-2 | -4.408 |
MDCK | 0.0000559 |
BBB | 0.99 |
PPB | 0.444731 |
VDSS | 0.813 |
FU | 0.814643 |
CYP1A2-inh | 0.151 |
CYP1A2-sub | 0.188 |
CYP2c19-inh | 0.039 |
CYP2c19-sub | 0.623 |
CYP2c9-inh | 0.007 |
CYP2c9-sub | 0.12 |
CYP2d6-inh | 0.009 |
CYP2d6-sub | 0.197 |
CYP3a4-inh | 0.025 |
CYP3a4-sub | 0.26 |
CL | 10.714 |
T12 | 0.901 |
hERG | 0.072 |
Ames | 0.068 |
ROA | 0.017 |
SkinSen | 0.965 |
Carcinogencity | 0.034 |
EI | 0.993 |
Respiratory | 0.042 |
NR-Aromatase | 0.03 |
Antiviral | No |
Prediction | 0.944201 |