Chemoinformaics analysis of ISOBUTYRIC-ACID-ESTER
Molecular Weight | 172.268 | nRot | 7 |
Heavy Atom Molecular Weight | 152.108 | nRig | 1 |
Exact Molecular Weight | 172.146 | nRing | 0 |
Solubility: LogS | -2.985 | nHRing | 0 |
Solubility: LogP | 3.622 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 32 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | 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 | 2 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 31.6399 |
nHD | 1 | BPOL | 20.9321 |
QED | 0.599 |
Synth | 1.667 |
Natural Product Likeliness | 0.824 |
NR-PPAR-gamma | 0.852 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.009 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.621 |
MDCK | 0.0000256 |
BBB | 0.851 |
PPB | 0.938446 |
VDSS | 0.26 |
FU | 0.0531014 |
CYP1A2-inh | 0.07 |
CYP1A2-sub | 0.353 |
CYP2c19-inh | 0.021 |
CYP2c19-sub | 0.8 |
CYP2c9-inh | 0.205 |
CYP2c9-sub | 0.983 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.099 |
CYP3a4-inh | 0.007 |
CYP3a4-sub | 0.051 |
CL | 3.137 |
T12 | 0.811 |
hERG | 0.013 |
Ames | 0.005 |
ROA | 0.065 |
SkinSen | 0.374 |
Carcinogencity | 0.117 |
EI | 0.987 |
Respiratory | 0.245 |
NR-Aromatase | 0.009 |
Antiviral | No |
Prediction | 0.914617 |