Chemoinformaics analysis of AZADIRACHTANIN
Molecular Weight | 600.661 | nRot | 4 |
Heavy Atom Molecular Weight | 560.341 | nRig | 33 |
Exact Molecular Weight | 600.257 | nRing | 6 |
Solubility: LogS | -4.316 | nHRing | 2 |
Solubility: LogP | 1.879 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 83 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 43 | No. of Aromatic Carbocycles | 0 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 2 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 40 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 32 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 11 | No. of Arom Bond | 5 |
nHA | 11 | APOL | 88.9337 |
nHD | 2 | BPOL | 52.2803 |
QED | 0.297 |
Synth | 6.508 |
Natural Product Likeliness | 2.922 |
NR-PPAR-gamma | 0.784 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.995 |
Pgp-sub | 0.991 |
HIA | 0.51 |
CACO-2 | -5.239 |
MDCK | 0.0000916 |
BBB | 0.777 |
PPB | 0.564788 |
VDSS | 1.602 |
FU | 0.368852 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.057 |
CYP2c19-inh | 0.004 |
CYP2c19-sub | 0.079 |
CYP2c9-inh | 0.01 |
CYP2c9-sub | 0.04 |
CYP2d6-inh | 0.021 |
CYP2d6-sub | 0.089 |
CYP3a4-inh | 0.236 |
CYP3a4-sub | 0.319 |
CL | 2.21 |
T12 | 0.033 |
hERG | 0.002 |
Ames | 0.068 |
ROA | 0.913 |
SkinSen | 0.027 |
Carcinogencity | 0.077 |
EI | 0.232 |
Respiratory | 0.984 |
NR-Aromatase | 0.008 |
Antiviral | Yes |
Prediction | 0.860003 |