Chemoinformaics analysis of Isopropyl linoleate
Molecular Weight | 322.533 | nRot | 15 |
Heavy Atom Molecular Weight | 284.229 | nRig | 3 |
Exact Molecular Weight | 322.287 | nRing | 0 |
Solubility: LogS | -3.903 | nHRing | 0 |
Solubility: LogP | 5.516 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 61 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 38 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 21 | 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 | 62.0121 |
nHD | 0 | BPOL | 40.7259 |
QED | 0.189 |
Synth | 2.401 |
Natural Product Likeliness | 0.744 |
NR-PPAR-gamma | 0.155 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.012 |
CACO-2 | -4.835 |
MDCK | 0.0000634 |
BBB | 0.593 |
PPB | 0.987482 |
VDSS | 2.901 |
FU | 0.0145619 |
CYP1A2-inh | 0.277 |
CYP1A2-sub | 0.208 |
CYP2c19-inh | 0.435 |
CYP2c19-sub | 0.067 |
CYP2c9-inh | 0.368 |
CYP2c9-sub | 0.974 |
CYP2d6-inh | 0.485 |
CYP2d6-sub | 0.071 |
CYP3a4-inh | 0.633 |
CYP3a4-sub | 0.122 |
CL | 4.898 |
T12 | 0.926 |
hERG | 0.108 |
Ames | 0.125 |
ROA | 0.028 |
SkinSen | 0.959 |
Carcinogencity | 0.312 |
EI | 0.445 |
Respiratory | 0.76 |
NR-Aromatase | 0.094 |
Antiviral | Yes |
Prediction | 0.534501 |