Chemoinformaics analysis of MARSDENOSIDE B
Molecular Weight | 833.025 | nRot | 11 |
Heavy Atom Molecular Weight | 764.481 | nRig | 39 |
Exact Molecular Weight | 832.461 | nRing | 7 |
Solubility: LogS | -4.75 | nHRing | 3 |
Solubility: LogP | 3.11 | No. of Aliphatic Rings | 7 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 127 | 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 | 68 | 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 | 131.72 |
nHD | 2 | BPOL | 86.4461 |
QED | 0.125 |
Synth | 7.007 |
Natural Product Likeliness | 2.701 |
NR-PPAR-gamma | 0.033 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.982 |
HIA | 0.068 |
CACO-2 | -4.956 |
MDCK | 0.0000565 |
BBB | 0.015 |
PPB | 0.860843 |
VDSS | 1.037 |
FU | 0.0660034 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.953 |
CYP2c19-inh | 0.026 |
CYP2c19-sub | 0.954 |
CYP2c9-inh | 0.122 |
CYP2c9-sub | 0.014 |
CYP2d6-inh | 0.009 |
CYP2d6-sub | 0.199 |
CYP3a4-inh | 0.799 |
CYP3a4-sub | 0.914 |
CL | 16.215 |
T12 | 0.019 |
hERG | 0.68 |
Ames | 0.065 |
ROA | 0.988 |
SkinSen | 0.035 |
Carcinogencity | 0.026 |
EI | 0.003 |
Respiratory | 0.952 |
NR-Aromatase | 0.856 |
Antiviral | Yes |
Prediction | 0.849172 |