Chemoinformaics analysis of LIGNOLEIC-ACID
Molecular Weight | 502.516 | nRot | 1 |
Heavy Atom Molecular Weight | 472.276 | nRig | 35 |
Exact Molecular Weight | 502.184 | nRing | 7 |
Solubility: LogS | -4.533 | nHRing | 5 |
Solubility: LogP | 2.25 | No. of Aliphatic Rings | 7 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 66 | No. of Aliphatic Hetero Cycles | 5 |
No. of Heavy Atom | 36 | No. of Aromatic Carbocycles | 0 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 26 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 10 | No. of Arom Bond | 0 |
nHA | 10 | APOL | 71.4438 |
nHD | 1 | BPOL | 42.2482 |
QED | 0.434 |
Synth | 6.35 |
Natural Product Likeliness | 2.959 |
NR-PPAR-gamma | 0.781 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.026 |
Pgp-sub | 0.009 |
HIA | 0.092 |
CACO-2 | -5.432 |
MDCK | 0.0000147 |
BBB | 0.985 |
PPB | 0.757306 |
VDSS | 0.583 |
FU | 0.341724 |
CYP1A2-inh | 0.003 |
CYP1A2-sub | 0.819 |
CYP2c19-inh | 0.013 |
CYP2c19-sub | 0.461 |
CYP2c9-inh | 0.034 |
CYP2c9-sub | 0.076 |
CYP2d6-inh | 0.015 |
CYP2d6-sub | 0.147 |
CYP3a4-inh | 0.122 |
CYP3a4-sub | 0.267 |
CL | 15.947 |
T12 | 0.175 |
hERG | 0.001 |
Ames | 0.261 |
ROA | 0.973 |
SkinSen | 0.022 |
Carcinogencity | 0.81 |
EI | 0.787 |
Respiratory | 0.932 |
NR-Aromatase | 0.81 |
Antiviral | Yes |
Prediction | 0.817118 |