Chemoinformaics analysis of 6-Octadecenyl 3-methylbutanoate
Molecular Weight | 354.619 | nRot | 19 |
Heavy Atom Molecular Weight | 308.251 | nRig | 1 |
Exact Molecular Weight | 354.35 | nRing | 0 |
Solubility: LogS | -7.295 | nHRing | 0 |
Solubility: LogP | 9.385 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 71 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 46 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 23 | 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 | 70.6865 |
nHD | 0 | BPOL | 48.7515 |
QED | 0.174 |
Synth | 2.018 |
Natural Product Likeliness | 0.228 |
NR-PPAR-gamma | 0.015 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.001 |
CACO-2 | -4.941 |
MDCK | 0.0000105 |
BBB | 0.067 |
PPB | 0.969896 |
VDSS | 2.749 |
FU | 0.0165109 |
CYP1A2-inh | 0.096 |
CYP1A2-sub | 0.166 |
CYP2c19-inh | 0.316 |
CYP2c19-sub | 0.06 |
CYP2c9-inh | 0.105 |
CYP2c9-sub | 0.968 |
CYP2d6-inh | 0.072 |
CYP2d6-sub | 0.016 |
CYP3a4-inh | 0.23 |
CYP3a4-sub | 0.048 |
CL | 5.792 |
T12 | 0.085 |
hERG | 0.328 |
Ames | 0.003 |
ROA | 0.023 |
SkinSen | 0.967 |
Carcinogencity | 0.045 |
EI | 0.96 |
Respiratory | 0.785 |
NR-Aromatase | 0.049 |
Antiviral | Yes |
Prediction | 0.562023 |