Chemoinformaics analysis of MALONYL-GINSENOSIDE-RD
Molecular Weight | 1033.21 | nRot | 16 |
Heavy Atom Molecular Weight | 948.54 | nRig | 41 |
Exact Molecular Weight | 1032.55 | nRing | 7 |
Solubility: LogS | -2.972 | nHRing | 3 |
Solubility: LogP | 1.422 | No. of Aliphatic Rings | 7 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 156 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 72 | No. of Aromatic Carbocycles | 0 |
nHetero | 21 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 84 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 51 | No. of Saturated Rings | 7 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 21 | No. of Arom Bond | 0 |
nHA | 20 | APOL | 158.023 |
nHD | 12 | BPOL | 98.1574 |
QED | 0.042 |
Synth | 6.571 |
Natural Product Likeliness | 2.164 |
NR-PPAR-gamma | 0.963 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.989 |
Pgp-sub | 0.039 |
HIA | 0.999 |
CACO-2 | -6.062 |
MDCK | 0.000232048 |
BBB | 0.126 |
PPB | 0.69495 |
VDSS | 0.155 |
FU | 0.0884018 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.024 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.061 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.088 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.068 |
CYP3a4-inh | 0.006 |
CYP3a4-sub | 0.006 |
CL | 0.623 |
T12 | 0.109 |
hERG | 0.016 |
Ames | 0.078 |
ROA | 0.193 |
SkinSen | 0.004 |
Carcinogencity | 0.019 |
EI | 0.002 |
Respiratory | 0.074 |
NR-Aromatase | 0.815 |
Antiviral | Yes |
Prediction | 0.818065 |