Chemoinformaics analysis of mauritine F
Molecular Weight | 561.683 | nRot | 7 |
Heavy Atom Molecular Weight | 522.371 | nRig | 31 |
Exact Molecular Weight | 561.295 | nRing | 5 |
Solubility: LogS | -3.345 | nHRing | 3 |
Solubility: LogP | 2.561 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 80 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 41 | No. of Aromatic Carbocycles | 2 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 39 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 31 | 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 | 87.2849 |
nHD | 4 | BPOL | 48.3231 |
QED | 0.472 |
Synth | 5.587 |
Natural Product Likeliness | 0.994 |
NR-PPAR-gamma | 0.045 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.994 |
Pgp-sub | 0.19 |
HIA | 0.578 |
CACO-2 | -5.473 |
MDCK | 0.00000663 |
BBB | 0.077 |
PPB | 0.826317 |
VDSS | 0.475 |
FU | 0.193585 |
CYP1A2-inh | 0.005 |
CYP1A2-sub | 0.046 |
CYP2c19-inh | 0.175 |
CYP2c19-sub | 0.454 |
CYP2c9-inh | 0.211 |
CYP2c9-sub | 0.125 |
CYP2d6-inh | 0.038 |
CYP2d6-sub | 0.241 |
CYP3a4-inh | 0.881 |
CYP3a4-sub | 0.57 |
CL | 2.907 |
T12 | 0.587 |
hERG | 0.317 |
Ames | 0.261 |
ROA | 0.854 |
SkinSen | 0.019 |
Carcinogencity | 0.096 |
EI | 0.003 |
Respiratory | 0.036 |
NR-Aromatase | 0.01 |
Antiviral | Yes |
Prediction | 0.876814 |