Chemoinformaics analysis of mauritine A
Molecular Weight | 575.71 | nRot | 7 |
Heavy Atom Molecular Weight | 534.382 | nRig | 31 |
Exact Molecular Weight | 575.311 | nRing | 5 |
Solubility: LogS | -3.514 | nHRing | 3 |
Solubility: LogP | 2.891 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 83 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 42 | No. of Aromatic Carbocycles | 2 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 41 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 32 | 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 | 90.2885 |
nHD | 3 | BPOL | 51.4695 |
QED | 0.521 |
Synth | 5.651 |
Natural Product Likeliness | 0.886 |
NR-PPAR-gamma | 0.029 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.997 |
Pgp-sub | 0.371 |
HIA | 0.206 |
CACO-2 | -5.397 |
MDCK | 0.00000527 |
BBB | 0.126 |
PPB | 0.831107 |
VDSS | 0.717 |
FU | 0.151814 |
CYP1A2-inh | 0.006 |
CYP1A2-sub | 0.059 |
CYP2c19-inh | 0.217 |
CYP2c19-sub | 0.861 |
CYP2c9-inh | 0.428 |
CYP2c9-sub | 0.24 |
CYP2d6-inh | 0.089 |
CYP2d6-sub | 0.465 |
CYP3a4-inh | 0.901 |
CYP3a4-sub | 0.869 |
CL | 4.593 |
T12 | 0.567 |
hERG | 0.147 |
Ames | 0.099 |
ROA | 0.889 |
SkinSen | 0.02 |
Carcinogencity | 0.379 |
EI | 0.004 |
Respiratory | 0.037 |
NR-Aromatase | 0.012 |
Antiviral | Yes |
Prediction | 0.923309 |