Chemoinformaics analysis of MEDICAGENIC-ACID-3-O-TRIGLUCOSIDE
Molecular Weight | 989.115 | nRot | 11 |
Heavy Atom Molecular Weight | 912.507 | nRig | 46 |
Exact Molecular Weight | 988.488 | nRing | 8 |
Solubility: LogS | -1.74 | nHRing | 3 |
Solubility: LogP | -0.69 | No. of Aliphatic Rings | 8 |
Acid Count | 2 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 145 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 69 | No. of Aromatic Carbocycles | 0 |
nHetero | 21 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 76 | 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 | 21 | No. of Arom Bond | 0 |
nHA | 19 | APOL | 147.678 |
nHD | 13 | BPOL | 88.3957 |
QED | 0.085 |
Synth | 6.478 |
Natural Product Likeliness | 2.288 |
NR-PPAR-gamma | 0.91 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.006 |
Pgp-sub | 0.011 |
HIA | 0.999 |
CACO-2 | -6.432 |
MDCK | 0.00033635 |
BBB | 0.115 |
PPB | 0.743606 |
VDSS | 0.12 |
FU | 0.167878 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.053 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.063 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.065 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.063 |
CYP3a4-inh | 0.011 |
CYP3a4-sub | 0.001 |
CL | 0.622 |
T12 | 0.053 |
hERG | 0.001 |
Ames | 0.069 |
ROA | 0.302 |
SkinSen | 0 |
Carcinogencity | 0.027 |
EI | 0.002 |
Respiratory | 0.029 |
NR-Aromatase | 0.821 |
Antiviral | Yes |
Prediction | 0.843289 |