Chemoinformaics analysis of Mauritine H
Molecular Weight | 589.737 | nRot | 8 |
Heavy Atom Molecular Weight | 546.393 | nRig | 31 |
Exact Molecular Weight | 589.326 | nRing | 5 |
Solubility: LogS | -4.123 | nHRing | 3 |
Solubility: LogP | 3.387 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 86 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 43 | No. of Aromatic Carbocycles | 2 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 43 | 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 | 12 |
No. of Oxygen atom | 5 | No. of Arom Bond | 12 |
nHA | 6 | APOL | 93.2921 |
nHD | 3 | BPOL | 53.4759 |
QED | 0.488 |
Synth | 5.671 |
Natural Product Likeliness | 0.887 |
NR-PPAR-gamma | 0.066 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.998 |
Pgp-sub | 0.166 |
HIA | 0.084 |
CACO-2 | -5.254 |
MDCK | 0.00000705 |
BBB | 0.095 |
PPB | 0.809637 |
VDSS | 0.619 |
FU | 0.171921 |
CYP1A2-inh | 0.009 |
CYP1A2-sub | 0.065 |
CYP2c19-inh | 0.31 |
CYP2c19-sub | 0.838 |
CYP2c9-inh | 0.7 |
CYP2c9-sub | 0.553 |
CYP2d6-inh | 0.326 |
CYP2d6-sub | 0.62 |
CYP3a4-inh | 0.938 |
CYP3a4-sub | 0.751 |
CL | 5.626 |
T12 | 0.449 |
hERG | 0.253 |
Ames | 0.127 |
ROA | 0.891 |
SkinSen | 0.028 |
Carcinogencity | 0.278 |
EI | 0.004 |
Respiratory | 0.035 |
NR-Aromatase | 0.011 |
Antiviral | Yes |
Prediction | 0.929452 |