Chemoinformaics analysis of (10E,12E)-9-HYDROXYOCTADECA-10,12-DIENOIC ACID
Molecular Weight | 296.451 | nRot | 14 |
Heavy Atom Molecular Weight | 264.195 | nRig | 6 |
Exact Molecular Weight | 296.235 | nRing | 0 |
Solubility: LogS | -3.715 | nHRing | 0 |
Solubility: LogP | 3.56 | 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 | 0.666 |
Synth | 1.464 |
Natural Product Likeliness | -0.879 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.015 |
Pgp-sub | 0.024 |
HIA | 0.003 |
CACO-2 | -4.318 |
MDCK | 0.0000259 |
BBB | 0.317 |
PPB | 0.963684 |
VDSS | 1.765 |
FU | 0.039036 |
CYP1A2-inh | 0.975 |
CYP1A2-sub | 0.939 |
CYP2c19-inh | 0.836 |
CYP2c19-sub | 0.876 |
CYP2c9-inh | 0.55 |
CYP2c9-sub | 0.705 |
CYP2d6-inh | 0.333 |
CYP2d6-sub | 0.789 |
CYP3a4-inh | 0.113 |
CYP3a4-sub | 0.528 |
CL | 4.455 |
T12 | 0.337 |
hERG | 0.019 |
Ames | 0.027 |
ROA | 0.074 |
SkinSen | 0.063 |
Carcinogencity | 0.524 |
EI | 0.98 |
Respiratory | 0.042 |
NR-Aromatase | 0.008 |
Antiviral | Yes |
Prediction | 0.553941 |