Chemoinformaics analysis of ginsenoside rd 1
Molecular Weight | 947.166 | nRot | 13 |
Heavy Atom Molecular Weight | 864.51 | nRig | 39 |
Exact Molecular Weight | 946.55 | nRing | 7 |
Solubility: LogS | -2.904 | nHRing | 3 |
Solubility: LogP | 2.57 | No. of Aliphatic Rings | 7 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 148 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 66 | No. of Aromatic Carbocycles | 0 |
nHetero | 18 | 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 | 18 | No. of Arom Bond | 0 |
nHA | 18 | APOL | 149.273 |
nHD | 12 | BPOL | 92.679 |
QED | 0.085 |
Synth | 6.377 |
Natural Product Likeliness | 2.155 |
NR-PPAR-gamma | 0.011 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.998 |
Pgp-sub | 0.012 |
HIA | 0.986 |
CACO-2 | -5.911 |
MDCK | 0.000109489 |
BBB | 0.011 |
PPB | 0.754752 |
VDSS | 0.075 |
FU | 0.0897211 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.074 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.2 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.01 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.057 |
CYP3a4-inh | 0.009 |
CYP3a4-sub | 0.016 |
CL | 0.529 |
T12 | 0.706 |
hERG | 0.232 |
Ames | 0.056 |
ROA | 0.09 |
SkinSen | 0.866 |
Carcinogencity | 0.006 |
EI | 0.01 |
Respiratory | 0.184 |
NR-Aromatase | 0.514 |
Antiviral | Yes |
Prediction | 0.844315 |