Chemoinformaics analysis of Mauritine D
Molecular Weight | 597.801 | nRot | 10 |
Heavy Atom Molecular Weight | 546.393 | nRig | 25 |
Exact Molecular Weight | 597.389 | nRing | 4 |
Solubility: LogS | -4.444 | nHRing | 3 |
Solubility: LogP | 4.46 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 94 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 43 | No. of Aromatic Carbocycles | 1 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 51 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 33 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 5 | No. of Arom Atom | 6 |
No. of Oxygen atom | 5 | No. of Arom Bond | 6 |
nHA | 6 | APOL | 98.6264 |
nHD | 3 | BPOL | 61.5016 |
QED | 0.427 |
Synth | 5.975 |
Natural Product Likeliness | 0.925 |
NR-PPAR-gamma | 0.286 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.999 |
Pgp-sub | 0.141 |
HIA | 0.005 |
CACO-2 | -5.325 |
MDCK | 0.0000135 |
BBB | 0.222 |
PPB | 0.876206 |
VDSS | 1.244 |
FU | 0.0317267 |
CYP1A2-inh | 0.02 |
CYP1A2-sub | 0.074 |
CYP2c19-inh | 0.736 |
CYP2c19-sub | 0.879 |
CYP2c9-inh | 0.883 |
CYP2c9-sub | 0.18 |
CYP2d6-inh | 0.045 |
CYP2d6-sub | 0.692 |
CYP3a4-inh | 0.954 |
CYP3a4-sub | 0.759 |
CL | 9.027 |
T12 | 0.305 |
hERG | 0.462 |
Ames | 0.056 |
ROA | 0.461 |
SkinSen | 0.102 |
Carcinogencity | 0.626 |
EI | 0.007 |
Respiratory | 0.67 |
NR-Aromatase | 0.01 |
Antiviral | Yes |
Prediction | 0.628676 |