Chemoinformaics analysis of GINSENOSIDE-RD
Molecular Weight | 963.165 | nRot | 13 |
Heavy Atom Molecular Weight | 880.509 | nRig | 39 |
Exact Molecular Weight | 962.545 | nRing | 7 |
Solubility: LogS | -2.314 | nHRing | 3 |
Solubility: LogP | -0.083 | No. of Aliphatic Rings | 7 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 149 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 67 | No. of Aromatic Carbocycles | 0 |
nHetero | 19 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 82 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 48 | No. of Saturated Rings | 7 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 19 | No. of Arom Bond | 0 |
nHA | 19 | APOL | 150.075 |
nHD | 13 | BPOL | 92.679 |
QED | 0.077 |
Synth | 6.516 |
Natural Product Likeliness | 2.257 |
NR-PPAR-gamma | 0.136 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.992 |
Pgp-sub | 0.082 |
HIA | 0.999 |
CACO-2 | -5.981 |
MDCK | 0.000366648 |
BBB | 0.174 |
PPB | 0.491813 |
VDSS | -0.035 |
FU | 0.121477 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.036 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.074 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.066 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.07 |
CYP3a4-inh | 0.003 |
CYP3a4-sub | 0.007 |
CL | 0.576 |
T12 | 0.048 |
hERG | 0.025 |
Ames | 0.064 |
ROA | 0.417 |
SkinSen | 0.004 |
Carcinogencity | 0.005 |
EI | 0.001 |
Respiratory | 0.053 |
NR-Aromatase | 0.742 |
Antiviral | Yes |
Prediction | 0.819922 |