Chemoinformaics analysis of panaxydol
Molecular Weight | 210.317 | nRot | 6 |
Heavy Atom Molecular Weight | 188.141 | nRig | 1 |
Exact Molecular Weight | 210.162 | nRing | 0 |
Solubility: LogS | -3.635 | nHRing | 0 |
Solubility: LogP | 3.763 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 37 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 13 | 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 | 37.9834 |
nHD | 0 | BPOL | 24.6746 |
QED | 0.436 |
Synth | 1.57 |
Natural Product Likeliness | 0.401 |
NR-PPAR-gamma | 0.01 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.351 |
Pgp-sub | 0.008 |
HIA | 0.003 |
CACO-2 | -4.449 |
MDCK | 0.0000245 |
BBB | 0.992 |
PPB | 0.874932 |
VDSS | 0.619 |
FU | 0.150192 |
CYP1A2-inh | 0.974 |
CYP1A2-sub | 0.746 |
CYP2c19-inh | 0.686 |
CYP2c19-sub | 0.713 |
CYP2c9-inh | 0.487 |
CYP2c9-sub | 0.885 |
CYP2d6-inh | 0.02 |
CYP2d6-sub | 0.138 |
CYP3a4-inh | 0.119 |
CYP3a4-sub | 0.151 |
CL | 8.359 |
T12 | 0.764 |
hERG | 0.06 |
Ames | 0.008 |
ROA | 0.05 |
SkinSen | 0.909 |
Carcinogencity | 0.228 |
EI | 0.978 |
Respiratory | 0.561 |
NR-Aromatase | 0.018 |
Antiviral | Yes |
Prediction | 0.67055 |