Chemoinformaics analysis of Mauritine B
Molecular Weight | 617.791 | nRot | 9 |
Heavy Atom Molecular Weight | 570.415 | nRig | 31 |
Exact Molecular Weight | 617.358 | nRing | 5 |
Solubility: LogS | -4.353 | nHRing | 3 |
Solubility: LogP | 3.902 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 92 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 45 | No. of Aromatic Carbocycles | 2 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 47 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 35 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 5 | No. of Arom Atom | 12 |
No. of Oxygen atom | 5 | No. of Arom Bond | 12 |
nHA | 6 | APOL | 99.2993 |
nHD | 3 | BPOL | 57.4887 |
QED | 0.447 |
Synth | 5.848 |
Natural Product Likeliness | 1.034 |
NR-PPAR-gamma | 0.073 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.999 |
Pgp-sub | 0.247 |
HIA | 0.049 |
CACO-2 | -5.132 |
MDCK | 0.0000108 |
BBB | 0.126 |
PPB | 0.890354 |
VDSS | 0.955 |
FU | 0.0420664 |
CYP1A2-inh | 0.006 |
CYP1A2-sub | 0.052 |
CYP2c19-inh | 0.385 |
CYP2c19-sub | 0.854 |
CYP2c9-inh | 0.67 |
CYP2c9-sub | 0.112 |
CYP2d6-inh | 0.222 |
CYP2d6-sub | 0.415 |
CYP3a4-inh | 0.938 |
CYP3a4-sub | 0.898 |
CL | 8.446 |
T12 | 0.272 |
hERG | 0.234 |
Ames | 0.184 |
ROA | 0.869 |
SkinSen | 0.027 |
Carcinogencity | 0.507 |
EI | 0.005 |
Respiratory | 0.128 |
NR-Aromatase | 0.009 |
Antiviral | Yes |
Prediction | 0.924224 |