Chemoinformaics analysis of PANAXYDIOL
Molecular Weight | 260.377 | nRot | 8 |
Heavy Atom Molecular Weight | 236.185 | nRig | 4 |
Exact Molecular Weight | 260.178 | nRing | 0 |
Solubility: LogS | -3.642 | nHRing | 0 |
Solubility: LogP | 4.08 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 43 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | 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 | 45.997 |
nHD | 2 | BPOL | 24.077 |
QED | 0.4 |
Synth | 4.084 |
Natural Product Likeliness | 2.924 |
NR-PPAR-gamma | 0.891 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.002 |
HIA | 0.8 |
CACO-2 | -4.225 |
MDCK | 0.0000237 |
BBB | 0.076 |
PPB | 1.00656 |
VDSS | 1.485 |
FU | 0.0157304 |
CYP1A2-inh | 0.71 |
CYP1A2-sub | 0.181 |
CYP2c19-inh | 0.933 |
CYP2c19-sub | 0.671 |
CYP2c9-inh | 0.892 |
CYP2c9-sub | 0.98 |
CYP2d6-inh | 0.564 |
CYP2d6-sub | 0.104 |
CYP3a4-inh | 0.926 |
CYP3a4-sub | 0.31 |
CL | 6.868 |
T12 | 0.271 |
hERG | 0.002 |
Ames | 0.363 |
ROA | 0.955 |
SkinSen | 0.941 |
Carcinogencity | 0.418 |
EI | 0.941 |
Respiratory | 0.962 |
NR-Aromatase | 0.93 |
Antiviral | Yes |
Prediction | 0.832263 |