Chemoinformaics analysis of Panaxynol linoleate
Molecular Weight | 506.815 | nRot | 23 |
Heavy Atom Molecular Weight | 452.383 | nRig | 5 |
Exact Molecular Weight | 506.412 | nRing | 0 |
Solubility: LogS | -1.384 | nHRing | 0 |
Solubility: LogP | 1.992 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 91 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 37 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 54 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 35 | 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 | 2 | APOL | 96.0608 |
nHD | 0 | BPOL | 56.7772 |
QED | 0.49 |
Synth | 5.141 |
Natural Product Likeliness | 0.248 |
NR-PPAR-gamma | 0.057 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.013 |
HIA | 0.011 |
CACO-2 | -5.117 |
MDCK | 0.0000358 |
BBB | 0.842 |
PPB | 0.663417 |
VDSS | 1.603 |
FU | 0.347554 |
CYP1A2-inh | 0.985 |
CYP1A2-sub | 0.837 |
CYP2c19-inh | 0.612 |
CYP2c19-sub | 0.9 |
CYP2c9-inh | 0.22 |
CYP2c9-sub | 0.858 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.829 |
CYP3a4-inh | 0.01 |
CYP3a4-sub | 0.299 |
CL | 11.003 |
T12 | 0.905 |
hERG | 0.003 |
Ames | 0.023 |
ROA | 0.975 |
SkinSen | 0.795 |
Carcinogencity | 0.496 |
EI | 0.446 |
Respiratory | 0.056 |
NR-Aromatase | 0.221 |
Antiviral | Yes |
Prediction | 0.63547 |