Chemoinformaics analysis of Pentyl 4-oxovalerate
Molecular Weight | 186.251 | nRot | 7 |
Heavy Atom Molecular Weight | 168.107 | nRig | 2 |
Exact Molecular Weight | 186.126 | nRing | 0 |
Solubility: LogS | -2.146 | nHRing | 0 |
Solubility: LogP | 1.739 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 31 | 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 | 18 | 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 | 31.1083 |
nHD | 0 | BPOL | 21.5297 |
QED | 0.451 |
Synth | 1.854 |
Natural Product Likeliness | 0.344 |
NR-PPAR-gamma | 0.008 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.905 |
Pgp-sub | 0.004 |
HIA | 0.004 |
CACO-2 | -4.491 |
MDCK | 0.0000287 |
BBB | 0.995 |
PPB | 0.618299 |
VDSS | 0.43 |
FU | 0.529551 |
CYP1A2-inh | 0.85 |
CYP1A2-sub | 0.599 |
CYP2c19-inh | 0.561 |
CYP2c19-sub | 0.674 |
CYP2c9-inh | 0.223 |
CYP2c9-sub | 0.787 |
CYP2d6-inh | 0.017 |
CYP2d6-sub | 0.329 |
CYP3a4-inh | 0.047 |
CYP3a4-sub | 0.203 |
CL | 10.145 |
T12 | 0.865 |
hERG | 0.081 |
Ames | 0.008 |
ROA | 0.014 |
SkinSen | 0.525 |
Carcinogencity | 0.094 |
EI | 0.977 |
Respiratory | 0.037 |
NR-Aromatase | 0.017 |
Antiviral | No |
Prediction | 0.924674 |