Chemoinformaics analysis of (9Z,11E,13E)-OCTADECA-9,11,13-TRIENOIC ACID
Molecular Weight | 278.436 | nRot | 13 |
Heavy Atom Molecular Weight | 248.196 | nRig | 7 |
Exact Molecular Weight | 278.225 | nRing | 0 |
Solubility: LogS | -2.196 | nHRing | 0 |
Solubility: LogP | 2.751 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 50 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | 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 | 2 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 51.6678 |
nHD | 1 | BPOL | 30.9642 |
QED | 0.727 |
Synth | 1.872 |
Natural Product Likeliness | 0.148 |
NR-PPAR-gamma | 0.983 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.004 |
HIA | 0.007 |
CACO-2 | -4.834 |
MDCK | 0.0000165 |
BBB | 0.064 |
PPB | 0.946419 |
VDSS | 0.239 |
FU | 0.0487661 |
CYP1A2-inh | 0.226 |
CYP1A2-sub | 0.491 |
CYP2c19-inh | 0.1 |
CYP2c19-sub | 0.144 |
CYP2c9-inh | 0.228 |
CYP2c9-sub | 0.956 |
CYP2d6-inh | 0.023 |
CYP2d6-sub | 0.631 |
CYP3a4-inh | 0.023 |
CYP3a4-sub | 0.095 |
CL | 13.285 |
T12 | 0.91 |
hERG | 0.018 |
Ames | 0.215 |
ROA | 0.167 |
SkinSen | 0.378 |
Carcinogencity | 0.366 |
EI | 0.82 |
Respiratory | 0.092 |
NR-Aromatase | 0.02 |
Antiviral | Yes |
Prediction | 0.591874 |