Chemoinformaics analysis of Methyl 3-octenoate
Molecular Weight | 156.225 | nRot | 5 |
Heavy Atom Molecular Weight | 140.097 | nRig | 2 |
Exact Molecular Weight | 156.115 | nRing | 0 |
Solubility: LogS | -2.662 | nHRing | 0 |
Solubility: LogP | 2.986 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 27 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 9 | 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 | 27.3027 |
nHD | 0 | BPOL | 18.6553 |
QED | 0.347 |
Synth | 2.339 |
Natural Product Likeliness | 1.628 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.009 |
HIA | 0.006 |
CACO-2 | -4.295 |
MDCK | 0.0000374 |
BBB | 0.984 |
PPB | 0.752611 |
VDSS | 0.791 |
FU | 0.292716 |
CYP1A2-inh | 0.94 |
CYP1A2-sub | 0.458 |
CYP2c19-inh | 0.496 |
CYP2c19-sub | 0.633 |
CYP2c9-inh | 0.184 |
CYP2c9-sub | 0.799 |
CYP2d6-inh | 0.013 |
CYP2d6-sub | 0.305 |
CYP3a4-inh | 0.107 |
CYP3a4-sub | 0.177 |
CL | 11.37 |
T12 | 0.864 |
hERG | 0.025 |
Ames | 0.019 |
ROA | 0.02 |
SkinSen | 0.938 |
Carcinogencity | 0.847 |
EI | 0.986 |
Respiratory | 0.185 |
NR-Aromatase | 0.01 |
Antiviral | No |
Prediction | 0.950222 |