Chemoinformaics analysis of MARSDENOSIDE A
Molecular Weight | 835.041 | nRot | 12 |
Heavy Atom Molecular Weight | 764.481 | nRig | 38 |
Exact Molecular Weight | 834.477 | nRing | 7 |
Solubility: LogS | -4.839 | nHRing | 3 |
Solubility: LogP | 3.524 | No. of Aliphatic Rings | 7 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 129 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 59 | No. of Aromatic Carbocycles | 0 |
nHetero | 14 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 70 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 45 | No. of Saturated Rings | 7 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 14 | No. of Arom Bond | 0 |
nHA | 14 | APOL | 133.054 |
nHD | 2 | BPOL | 88.4525 |
QED | 0.117 |
Synth | 6.98 |
Natural Product Likeliness | 2.822 |
NR-PPAR-gamma | 0.025 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.951 |
HIA | 0.027 |
CACO-2 | -5 |
MDCK | 0.0000705 |
BBB | 0.01 |
PPB | 0.872369 |
VDSS | 1.027 |
FU | 0.0564057 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.948 |
CYP2c19-inh | 0.011 |
CYP2c19-sub | 0.951 |
CYP2c9-inh | 0.049 |
CYP2c9-sub | 0.012 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.193 |
CYP3a4-inh | 0.752 |
CYP3a4-sub | 0.916 |
CL | 17.901 |
T12 | 0.015 |
hERG | 0.541 |
Ames | 0.065 |
ROA | 0.994 |
SkinSen | 0.028 |
Carcinogencity | 0.025 |
EI | 0.003 |
Respiratory | 0.949 |
NR-Aromatase | 0.853 |
Antiviral | Yes |
Prediction | 0.849172 |