Chemoinformaics analysis of Methyl undecanoate
Molecular Weight | 200.322 | nRot | 9 |
Heavy Atom Molecular Weight | 176.13 | nRig | 6 |
Exact Molecular Weight | 200.178 | nRing | 0 |
Solubility: LogS | -2.079 | nHRing | 0 |
Solubility: LogP | 2.26 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 38 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 14 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 12 | 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 | 37.647 |
nHD | 0 | BPOL | 26.681 |
QED | 0.575 |
Synth | 3.287 |
Natural Product Likeliness | 1.016 |
NR-PPAR-gamma | 0.028 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.005 |
CACO-2 | -4.35 |
MDCK | 0.000019 |
BBB | 0.992 |
PPB | 0.769939 |
VDSS | 1.096 |
FU | 0.221368 |
CYP1A2-inh | 0.365 |
CYP1A2-sub | 0.893 |
CYP2c19-inh | 0.081 |
CYP2c19-sub | 0.859 |
CYP2c9-inh | 0.094 |
CYP2c9-sub | 0.702 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.703 |
CYP3a4-inh | 0.039 |
CYP3a4-sub | 0.358 |
CL | 14.277 |
T12 | 0.815 |
hERG | 0.011 |
Ames | 0.094 |
ROA | 0.176 |
SkinSen | 0.126 |
Carcinogencity | 0.407 |
EI | 0.951 |
Respiratory | 0.23 |
NR-Aromatase | 0.007 |
Antiviral | Yes |
Prediction | 0.683533 |