Chemoinformaics analysis of PANAXYDOL-LINOLEATE
Molecular Weight | 522.814 | nRot | 23 |
Heavy Atom Molecular Weight | 468.382 | nRig | 9 |
Exact Molecular Weight | 522.407 | nRing | 1 |
Solubility: LogS | -7.576 | nHRing | 1 |
Solubility: LogP | 10.535 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 92 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 38 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 54 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 35 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 96.8628 |
nHD | 0 | BPOL | 58.5132 |
QED | 0.044 |
Synth | 4.357 |
Natural Product Likeliness | 1.74 |
NR-PPAR-gamma | 0.333 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0 |
HIA | 0.015 |
CACO-2 | -4.564 |
MDCK | 0.0000171 |
BBB | 0.008 |
PPB | 1.05786 |
VDSS | 2.81 |
FU | 0.00401122 |
CYP1A2-inh | 0.082 |
CYP1A2-sub | 0.172 |
CYP2c19-inh | 0.64 |
CYP2c19-sub | 0.064 |
CYP2c9-inh | 0.294 |
CYP2c9-sub | 0.995 |
CYP2d6-inh | 0.018 |
CYP2d6-sub | 0.127 |
CYP3a4-inh | 0.436 |
CYP3a4-sub | 0.071 |
CL | 4.468 |
T12 | 0.011 |
hERG | 0.001 |
Ames | 0.608 |
ROA | 0.499 |
SkinSen | 0.957 |
Carcinogencity | 0.264 |
EI | 0.804 |
Respiratory | 0.836 |
NR-Aromatase | 0.876 |
Antiviral | No |
Prediction | 0.615042 |