Chemoinformaics analysis of ETHYL-VALERIANATE
Molecular Weight | 130.187 | nRot | 4 |
Heavy Atom Molecular Weight | 116.075 | nRig | 1 |
Exact Molecular Weight | 130.099 | nRing | 0 |
Solubility: LogS | -1.947 | nHRing | 0 |
Solubility: LogP | 2.393 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 23 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 9 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | 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 | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 22.6291 |
nHD | 0 | BPOL | 16.6489 |
QED | 0.542 |
Synth | 1.536 |
Natural Product Likeliness | -0.062 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.053 |
Pgp-sub | 0.002 |
HIA | 0.002 |
CACO-2 | -4.242 |
MDCK | 0.0000336 |
BBB | 0.986 |
PPB | 0.659599 |
VDSS | 0.605 |
FU | 0.4653 |
CYP1A2-inh | 0.971 |
CYP1A2-sub | 0.737 |
CYP2c19-inh | 0.64 |
CYP2c19-sub | 0.709 |
CYP2c9-inh | 0.283 |
CYP2c9-sub | 0.622 |
CYP2d6-inh | 0.035 |
CYP2d6-sub | 0.191 |
CYP3a4-inh | 0.036 |
CYP3a4-sub | 0.236 |
CL | 9.967 |
T12 | 0.845 |
hERG | 0.035 |
Ames | 0.011 |
ROA | 0.054 |
SkinSen | 0.666 |
Carcinogencity | 0.277 |
EI | 0.986 |
Respiratory | 0.115 |
NR-Aromatase | 0.009 |
Antiviral | No |
Prediction | 0.951564 |