Chemoinformaics analysis of OCTADECADIENOIC-ACID
Molecular Weight | 280.452 | nRot | 14 |
Heavy Atom Molecular Weight | 248.196 | nRig | 3 |
Exact Molecular Weight | 280.24 | nRing | 0 |
Solubility: LogS | -5.1 | nHRing | 0 |
Solubility: LogP | 6.578 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 52 | 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 | 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 | 2 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 53.0014 |
nHD | 1 | BPOL | 32.9706 |
QED | 0.318 |
Synth | 2.406 |
Natural Product Likeliness | 1.316 |
NR-PPAR-gamma | 0.837 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.005 |
Pgp-sub | 0.001 |
HIA | 0.007 |
CACO-2 | -4.843 |
MDCK | 0.0000205 |
BBB | 0.158 |
PPB | 0.986891 |
VDSS | 0.524 |
FU | 0.0118336 |
CYP1A2-inh | 0.242 |
CYP1A2-sub | 0.22 |
CYP2c19-inh | 0.146 |
CYP2c19-sub | 0.549 |
CYP2c9-inh | 0.274 |
CYP2c9-sub | 0.989 |
CYP2d6-inh | 0.009 |
CYP2d6-sub | 0.259 |
CYP3a4-inh | 0.122 |
CYP3a4-sub | 0.04 |
CL | 1.77 |
T12 | 0.704 |
hERG | 0.091 |
Ames | 0.023 |
ROA | 0.294 |
SkinSen | 0.974 |
Carcinogencity | 0.249 |
EI | 0.967 |
Respiratory | 0.959 |
NR-Aromatase | 0.484 |
Antiviral | Yes |
Prediction | 0.573581 |