Chemoinformaics analysis of 6-deacetylnimbin
Molecular Weight | 498.572 | nRot | 4 |
Heavy Atom Molecular Weight | 464.3 | nRig | 27 |
Exact Molecular Weight | 498.225 | nRing | 5 |
Solubility: LogS | -4.692 | nHRing | 2 |
Solubility: LogP | 1.806 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 70 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 36 | No. of Aromatic Carbocycles | 0 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 28 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 8 | No. of Arom Bond | 5 |
nHA | 8 | APOL | 75.847 |
nHD | 1 | BPOL | 43.657 |
QED | 0.497 |
Synth | 5.287 |
Natural Product Likeliness | 2.89 |
NR-PPAR-gamma | 0.156 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 1 |
Pgp-sub | 0.991 |
HIA | 0.065 |
CACO-2 | -5.255 |
MDCK | 0.0000549 |
BBB | 0.543 |
PPB | 0.893841 |
VDSS | 2.025 |
FU | 0.0855173 |
CYP1A2-inh | 0.027 |
CYP1A2-sub | 0.389 |
CYP2c19-inh | 0.168 |
CYP2c19-sub | 0.557 |
CYP2c9-inh | 0.753 |
CYP2c9-sub | 0.016 |
CYP2d6-inh | 0.013 |
CYP2d6-sub | 0.054 |
CYP3a4-inh | 0.926 |
CYP3a4-sub | 0.71 |
CL | 7.739 |
T12 | 0.781 |
hERG | 0.52 |
Ames | 0.017 |
ROA | 0.949 |
SkinSen | 0.167 |
Carcinogencity | 0.245 |
EI | 0.025 |
Respiratory | 0.958 |
NR-Aromatase | 0.9 |
Antiviral | Yes |
Prediction | 0.826798 |