Chemoinformaics analysis of (9S,10E,12Z)-9-HYDROXY-10,12-OCTADECADIENOIC-ACID
Molecular Weight | 296.451 | nRot | 14 |
Heavy Atom Molecular Weight | 264.195 | nRig | 3 |
Exact Molecular Weight | 296.235 | nRing | 0 |
Solubility: LogS | -3.518 | nHRing | 0 |
Solubility: LogP | 4.837 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 53 | No. of Aliphatic Hetero Cycles | 0 |
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 | 32 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 53.8034 |
nHD | 2 | BPOL | 32.9706 |
QED | 0.355 |
Synth | 2.873 |
Natural Product Likeliness | 1.833 |
NR-PPAR-gamma | 0.914 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.017 |
Pgp-sub | 0.026 |
HIA | 0.063 |
CACO-2 | -5.029 |
MDCK | 0.0000343 |
BBB | 0.43 |
PPB | 0.97111 |
VDSS | 0.435 |
FU | 0.0174879 |
CYP1A2-inh | 0.07 |
CYP1A2-sub | 0.306 |
CYP2c19-inh | 0.025 |
CYP2c19-sub | 0.681 |
CYP2c9-inh | 0.104 |
CYP2c9-sub | 0.986 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.216 |
CYP3a4-inh | 0.039 |
CYP3a4-sub | 0.044 |
CL | 2.603 |
T12 | 0.806 |
hERG | 0.068 |
Ames | 0.021 |
ROA | 0.21 |
SkinSen | 0.971 |
Carcinogencity | 0.31 |
EI | 0.61 |
Respiratory | 0.956 |
NR-Aromatase | 0.567 |
Antiviral | Yes |
Prediction | 0.553941 |