Chemoinformaics analysis of Mahanimbine
Molecular Weight | 331.459 | nRot | 3 |
Heavy Atom Molecular Weight | 306.259 | nRig | 21 |
Exact Molecular Weight | 331.194 | nRing | 4 |
Solubility: LogS | -6.743 | nHRing | 2 |
Solubility: LogP | 6.923 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 50 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 2 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 25 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 23 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 13 |
No. of Oxygen atom | 1 | No. of Arom Bond | 15 |
nHA | 1 | APOL | 56.9818 |
nHD | 1 | BPOL | 27.3862 |
QED | 0.541 |
Synth | 3.359 |
Natural Product Likeliness | 2.478 |
NR-PPAR-gamma | 0.911 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.996 |
Pgp-sub | 0.043 |
HIA | 0.011 |
CACO-2 | -5.008 |
MDCK | 0.000014 |
BBB | 0.112 |
PPB | 0.955642 |
VDSS | 4.365 |
FU | 0.0335839 |
CYP1A2-inh | 0.973 |
CYP1A2-sub | 0.334 |
CYP2c19-inh | 0.938 |
CYP2c19-sub | 0.556 |
CYP2c9-inh | 0.833 |
CYP2c9-sub | 0.859 |
CYP2d6-inh | 0.965 |
CYP2d6-sub | 0.588 |
CYP3a4-inh | 0.902 |
CYP3a4-sub | 0.322 |
CL | 7.828 |
T12 | 0.061 |
hERG | 0.675 |
Ames | 0.436 |
ROA | 0.444 |
SkinSen | 0.927 |
Carcinogencity | 0.736 |
EI | 0.173 |
Respiratory | 0.973 |
NR-Aromatase | 0.826 |
Antiviral | No |
Prediction | 0.780848 |