Chemoinformaics analysis of MARSDENOSIDE C
Molecular Weight | 857.047 | nRot | 12 |
Heavy Atom Molecular Weight | 788.503 | nRig | 43 |
Exact Molecular Weight | 856.461 | nRing | 8 |
Solubility: LogS | -4.847 | nHRing | 3 |
Solubility: LogP | 4.088 | No. of Aliphatic Rings | 7 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 129 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 61 | No. of Aromatic Carbocycles | 1 |
nHetero | 14 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 68 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 47 | No. of Saturated Rings | 7 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 14 | No. of Arom Bond | 6 |
nHA | 14 | APOL | 135.06 |
nHD | 2 | BPOL | 86.4461 |
QED | 0.157 |
Synth | 6.806 |
Natural Product Likeliness | 2.438 |
NR-PPAR-gamma | 0.03 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.999 |
Pgp-sub | 0.785 |
HIA | 0.015 |
CACO-2 | -5.073 |
MDCK | 0.0000713 |
BBB | 0.012 |
PPB | 0.950014 |
VDSS | 0.889 |
FU | 0.0189855 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.912 |
CYP2c19-inh | 0.009 |
CYP2c19-sub | 0.939 |
CYP2c9-inh | 0.06 |
CYP2c9-sub | 0.018 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.24 |
CYP3a4-inh | 0.365 |
CYP3a4-sub | 0.907 |
CL | 18.965 |
T12 | 0.011 |
hERG | 0.494 |
Ames | 0.078 |
ROA | 0.997 |
SkinSen | 0.034 |
Carcinogencity | 0.028 |
EI | 0.003 |
Respiratory | 0.862 |
NR-Aromatase | 0.907 |
Antiviral | Yes |
Prediction | 0.903779 |