Chemoinformaics analysis of AMYL OLEATE
Molecular Weight | 352.603 | nRot | 19 |
Heavy Atom Molecular Weight | 308.251 | nRig | 2 |
Exact Molecular Weight | 352.334 | nRing | 0 |
Solubility: LogS | -7.127 | nHRing | 0 |
Solubility: LogP | 8.97 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 69 | 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 | 44 | 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 | 69.3529 |
nHD | 0 | BPOL | 46.7451 |
QED | 0.135 |
Synth | 2.159 |
Natural Product Likeliness | 0.574 |
NR-PPAR-gamma | 0.092 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.009 |
HIA | 0.003 |
CACO-2 | -4.83 |
MDCK | 0.000013 |
BBB | 0.045 |
PPB | 0.977623 |
VDSS | 3.318 |
FU | 0.0175137 |
CYP1A2-inh | 0.295 |
CYP1A2-sub | 0.165 |
CYP2c19-inh | 0.374 |
CYP2c19-sub | 0.055 |
CYP2c9-inh | 0.15 |
CYP2c9-sub | 0.94 |
CYP2d6-inh | 0.286 |
CYP2d6-sub | 0.053 |
CYP3a4-inh | 0.399 |
CYP3a4-sub | 0.041 |
CL | 6.318 |
T12 | 0.128 |
hERG | 0.313 |
Ames | 0.004 |
ROA | 0.017 |
SkinSen | 0.974 |
Carcinogencity | 0.095 |
EI | 0.957 |
Respiratory | 0.597 |
NR-Aromatase | 0.227 |
Antiviral | No |
Prediction | 0.5607 |