Chemoinformaics analysis of Methyl palmitoleate
Molecular Weight | 268.441 | nRot | 13 |
Heavy Atom Molecular Weight | 236.185 | nRig | 2 |
Exact Molecular Weight | 268.24 | nRing | 0 |
Solubility: LogS | -4.187 | nHRing | 0 |
Solubility: LogP | 5.68 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 51 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | 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 | 51.3314 |
nHD | 0 | BPOL | 34.7066 |
QED | 0.253 |
Synth | 2.044 |
Natural Product Likeliness | 0.804 |
NR-PPAR-gamma | 0.136 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.007 |
Pgp-sub | 0.001 |
HIA | 0.018 |
CACO-2 | -4.771 |
MDCK | 0.0000278 |
BBB | 0.869 |
PPB | 0.973662 |
VDSS | 2.319 |
FU | 0.0189311 |
CYP1A2-inh | 0.753 |
CYP1A2-sub | 0.445 |
CYP2c19-inh | 0.508 |
CYP2c19-sub | 0.189 |
CYP2c9-inh | 0.375 |
CYP2c9-sub | 0.938 |
CYP2d6-inh | 0.33 |
CYP2d6-sub | 0.403 |
CYP3a4-inh | 0.65 |
CYP3a4-sub | 0.105 |
CL | 5.202 |
T12 | 0.841 |
hERG | 0.243 |
Ames | 0.022 |
ROA | 0.042 |
SkinSen | 0.956 |
Carcinogencity | 0.123 |
EI | 0.885 |
Respiratory | 0.86 |
NR-Aromatase | 0.047 |
Antiviral | Yes |
Prediction | 0.642868 |