Chemoinformaics analysis of (9Z,12Z)-15,16-Epoxy-9,12-octadecadienoic acid
Molecular Weight | 294.435 | nRot | 13 |
Heavy Atom Molecular Weight | 264.195 | nRig | 0 |
Exact Molecular Weight | 294.219 | nRing | 1 |
Solubility: LogS | -8.034 | nHRing | 1 |
Solubility: LogP | 13.574 | No. of Aliphatic Rings | 1 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 51 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 18 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 52.4698 |
nHD | 1 | BPOL | 32.7002 |
QED | 0.125 |
Synth | 1.087 |
Natural Product Likeliness | 0.084 |
NR-PPAR-gamma | 0.052 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -5.389 |
MDCK | 0.00000262 |
BBB | 0.003 |
PPB | 1.01335 |
VDSS | 5.424 |
FU | 0.00706711 |
CYP1A2-inh | 0.032 |
CYP1A2-sub | 0.124 |
CYP2c19-inh | 0.104 |
CYP2c19-sub | 0.052 |
CYP2c9-inh | 0.014 |
CYP2c9-sub | 0.977 |
CYP2d6-inh | 0.038 |
CYP2d6-sub | 0.014 |
CYP3a4-inh | 0.125 |
CYP3a4-sub | 0.011 |
CL | 4.257 |
T12 | 0.006 |
hERG | 0.494 |
Ames | 0.009 |
ROA | 0.012 |
SkinSen | 0.98 |
Carcinogencity | 0.014 |
EI | 0.924 |
Respiratory | 0.178 |
NR-Aromatase | 0.07 |
Antiviral | Yes |
Prediction | 0.58466 |