Chemoinformaics analysis of Ginsenoyne A
Molecular Weight | 258.361 | nRot | 8 |
Heavy Atom Molecular Weight | 236.185 | nRig | 1 |
Exact Molecular Weight | 258.162 | nRing | 1 |
Solubility: LogS | -2.925 | nHRing | 1 |
Solubility: LogP | 3.755 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 41 | No. of Aliphatic Hetero Cycles | 1 |
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 | 22 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 17 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 44.6634 |
nHD | 1 | BPOL | 23.8066 |
QED | 0.45 |
Synth | 2.459 |
Natural Product Likeliness | 1.513 |
NR-PPAR-gamma | 0.534 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.107 |
Pgp-sub | 0.002 |
HIA | 0.002 |
CACO-2 | -4.389 |
MDCK | 0.0000284 |
BBB | 0.939 |
PPB | 0.913892 |
VDSS | 1.038 |
FU | 0.0929248 |
CYP1A2-inh | 0.267 |
CYP1A2-sub | 0.193 |
CYP2c19-inh | 0.05 |
CYP2c19-sub | 0.522 |
CYP2c9-inh | 0.052 |
CYP2c9-sub | 0.808 |
CYP2d6-inh | 0.054 |
CYP2d6-sub | 0.142 |
CYP3a4-inh | 0.205 |
CYP3a4-sub | 0.226 |
CL | 4.273 |
T12 | 0.549 |
hERG | 0.011 |
Ames | 0.008 |
ROA | 0.009 |
SkinSen | 0.841 |
Carcinogencity | 0.195 |
EI | 0.98 |
Respiratory | 0.21 |
NR-Aromatase | 0.009 |
Antiviral | Yes |
Prediction | 0.804895 |