Chemoinformaics analysis of Ethyl 3-hydroxyoctanoate
Molecular Weight | 188.267 | nRot | 7 |
Heavy Atom Molecular Weight | 168.107 | nRig | 1 |
Exact Molecular Weight | 188.141 | nRing | 0 |
Solubility: LogS | -2.198 | nHRing | 0 |
Solubility: LogP | 2.515 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 33 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 13 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | 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 | 32.4419 |
nHD | 1 | BPOL | 22.6681 |
QED | 0.49 |
Synth | 2.384 |
Natural Product Likeliness | 0.979 |
NR-PPAR-gamma | 0.191 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.036 |
Pgp-sub | 0.314 |
HIA | 0.003 |
CACO-2 | -4.35 |
MDCK | 0.0000644 |
BBB | 0.977 |
PPB | 0.643142 |
VDSS | 0.745 |
FU | 0.444948 |
CYP1A2-inh | 0.709 |
CYP1A2-sub | 0.623 |
CYP2c19-inh | 0.386 |
CYP2c19-sub | 0.702 |
CYP2c9-inh | 0.176 |
CYP2c9-sub | 0.477 |
CYP2d6-inh | 0.009 |
CYP2d6-sub | 0.104 |
CYP3a4-inh | 0.028 |
CYP3a4-sub | 0.252 |
CL | 11.69 |
T12 | 0.843 |
hERG | 0.028 |
Ames | 0.015 |
ROA | 0.015 |
SkinSen | 0.736 |
Carcinogencity | 0.204 |
EI | 0.981 |
Respiratory | 0.071 |
NR-Aromatase | 0.012 |
Antiviral | No |
Prediction | 0.82679 |