Chemoinformaics analysis of Nonyl butyrate
Molecular Weight | 214.349 | nRot | 10 |
Heavy Atom Molecular Weight | 188.141 | nRig | 1 |
Exact Molecular Weight | 214.193 | nRing | 0 |
Solubility: LogS | -5.251 | nHRing | 0 |
Solubility: LogP | 5.117 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 41 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 13 | 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 | 40.6506 |
nHD | 0 | BPOL | 28.6874 |
QED | 0.404 |
Synth | 1.748 |
Natural Product Likeliness | 0.286 |
NR-PPAR-gamma | 0.056 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.551 |
Pgp-sub | 0.006 |
HIA | 0.002 |
CACO-2 | -4.525 |
MDCK | 0.000023 |
BBB | 0.531 |
PPB | 0.960672 |
VDSS | 0.763 |
FU | 0.035623 |
CYP1A2-inh | 0.966 |
CYP1A2-sub | 0.28 |
CYP2c19-inh | 0.75 |
CYP2c19-sub | 0.186 |
CYP2c9-inh | 0.548 |
CYP2c9-sub | 0.876 |
CYP2d6-inh | 0.059 |
CYP2d6-sub | 0.101 |
CYP3a4-inh | 0.324 |
CYP3a4-sub | 0.116 |
CL | 9.181 |
T12 | 0.567 |
hERG | 0.195 |
Ames | 0.005 |
ROA | 0.062 |
SkinSen | 0.936 |
Carcinogencity | 0.129 |
EI | 0.983 |
Respiratory | 0.657 |
NR-Aromatase | 0.034 |
Antiviral | Yes |
Prediction | 0.778385 |