Chemoinformaics analysis of ELAIDIC-ACID
Molecular Weight | 458.727 | nRot | 21 |
Heavy Atom Molecular Weight | 408.327 | nRig | 8 |
Exact Molecular Weight | 458.376 | nRing | 1 |
Solubility: LogS | -3.001 | nHRing | 0 |
Solubility: LogP | 9.979 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 83 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 50 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 3 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 85.8456 |
nHD | 2 | BPOL | 51.0284 |
QED | 0.142 |
Synth | 2.917 |
Natural Product Likeliness | 0.805 |
NR-PPAR-gamma | 0.974 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.01 |
CACO-2 | -5.068 |
MDCK | 0.00000901 |
BBB | 0.024 |
PPB | 0.998431 |
VDSS | 2.523 |
FU | 0.00349206 |
CYP1A2-inh | 0.17 |
CYP1A2-sub | 0.166 |
CYP2c19-inh | 0.45 |
CYP2c19-sub | 0.069 |
CYP2c9-inh | 0.121 |
CYP2c9-sub | 0.994 |
CYP2d6-inh | 0.448 |
CYP2d6-sub | 0.037 |
CYP3a4-inh | 0.274 |
CYP3a4-sub | 0.036 |
CL | 2.137 |
T12 | 0.189 |
hERG | 0.097 |
Ames | 0.005 |
ROA | 0.035 |
SkinSen | 0.95 |
Carcinogencity | 0.033 |
EI | 0.825 |
Respiratory | 0.622 |
NR-Aromatase | 0.409 |
Antiviral | No |
Prediction | 0.519597 |