Chemoinformaics analysis of Mauritine J
Molecular Weight | 656.828 | nRot | 10 |
Heavy Atom Molecular Weight | 608.444 | nRig | 35 |
Exact Molecular Weight | 656.369 | nRing | 6 |
Solubility: LogS | -4.32 | nHRing | 4 |
Solubility: LogP | 4.284 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 96 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 48 | No. of Aromatic Carbocycles | 2 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 37 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 6 | No. of Arom Atom | 15 |
No. of Oxygen atom | 5 | No. of Arom Bond | 16 |
nHA | 6 | APOL | 104.406 |
nHD | 5 | BPOL | 57.9219 |
QED | 0.263 |
Synth | 5.799 |
Natural Product Likeliness | 0.754 |
NR-PPAR-gamma | 0.309 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.084 |
HIA | 0.067 |
CACO-2 | -5.548 |
MDCK | 0.00000661 |
BBB | 0.085 |
PPB | 0.931174 |
VDSS | 0.801 |
FU | 0.0204775 |
CYP1A2-inh | 0.025 |
CYP1A2-sub | 0.094 |
CYP2c19-inh | 0.753 |
CYP2c19-sub | 0.636 |
CYP2c9-inh | 0.93 |
CYP2c9-sub | 0.955 |
CYP2d6-inh | 0.34 |
CYP2d6-sub | 0.822 |
CYP3a4-inh | 0.975 |
CYP3a4-sub | 0.512 |
CL | 4.401 |
T12 | 0.652 |
hERG | 0.803 |
Ames | 0.069 |
ROA | 0.725 |
SkinSen | 0.044 |
Carcinogencity | 0.047 |
EI | 0.003 |
Respiratory | 0.153 |
NR-Aromatase | 0.915 |
Antiviral | Yes |
Prediction | 0.974242 |