Chemoinformaics analysis of MARSTENACIGENIN B
Molecular Weight | 592.729 | nRot | 5 |
Heavy Atom Molecular Weight | 548.377 | nRig | 34 |
Exact Molecular Weight | 592.304 | nRing | 6 |
Solubility: LogS | -4.858 | nHRing | 0 |
Solubility: LogP | 3.779 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 87 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 43 | No. of Aromatic Carbocycles | 2 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 44 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 35 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 8 | No. of Arom Bond | 12 |
nHA | 8 | APOL | 94.2049 |
nHD | 4 | BPOL | 49.3491 |
QED | 0.375 |
Synth | 4.787 |
Natural Product Likeliness | 2.108 |
NR-PPAR-gamma | 0.888 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.999 |
Pgp-sub | 0.016 |
HIA | 0.062 |
CACO-2 | -4.965 |
MDCK | 0.0000128 |
BBB | 0.932 |
PPB | 0.984944 |
VDSS | 1.042 |
FU | 0.0254775 |
CYP1A2-inh | 0.054 |
CYP1A2-sub | 0.186 |
CYP2c19-inh | 0.181 |
CYP2c19-sub | 0.282 |
CYP2c9-inh | 0.625 |
CYP2c9-sub | 0.69 |
CYP2d6-inh | 0.024 |
CYP2d6-sub | 0.12 |
CYP3a4-inh | 0.376 |
CYP3a4-sub | 0.34 |
CL | 11.99 |
T12 | 0.045 |
hERG | 0.186 |
Ames | 0.006 |
ROA | 0.013 |
SkinSen | 0.208 |
Carcinogencity | 0.034 |
EI | 0.014 |
Respiratory | 0.699 |
NR-Aromatase | 0.95 |
Antiviral | Yes |
Prediction | 0.868715 |