Chemoinformaics analysis of Methyl 3-nonenoate, (3Z)-
Molecular Weight | 170.252 | nRot | 6 |
Heavy Atom Molecular Weight | 152.108 | nRig | 2 |
Exact Molecular Weight | 170.131 | nRing | 0 |
Solubility: LogS | -3.139 | nHRing | 0 |
Solubility: LogP | 3.393 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 30 | 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 | 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 | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 30.3063 |
nHD | 0 | BPOL | 20.6617 |
QED | 0.348 |
Synth | 2.244 |
Natural Product Likeliness | 1.552 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.01 |
HIA | 0.006 |
CACO-2 | -4.335 |
MDCK | 0.0000301 |
BBB | 0.975 |
PPB | 0.862218 |
VDSS | 0.748 |
FU | 0.19158 |
CYP1A2-inh | 0.963 |
CYP1A2-sub | 0.439 |
CYP2c19-inh | 0.626 |
CYP2c19-sub | 0.516 |
CYP2c9-inh | 0.313 |
CYP2c9-sub | 0.836 |
CYP2d6-inh | 0.015 |
CYP2d6-sub | 0.258 |
CYP3a4-inh | 0.166 |
CYP3a4-sub | 0.163 |
CL | 11.095 |
T12 | 0.836 |
hERG | 0.033 |
Ames | 0.016 |
ROA | 0.02 |
SkinSen | 0.946 |
Carcinogencity | 0.823 |
EI | 0.986 |
Respiratory | 0.216 |
NR-Aromatase | 0.012 |
Antiviral | No |
Prediction | 0.953874 |