Chemoinformaics analysis of azadirachtin
Molecular Weight | 720.721 | nRot | 6 |
Heavy Atom Molecular Weight | 676.369 | nRig | 38 |
Exact Molecular Weight | 720.263 | nRing | 8 |
Solubility: LogS | -3.837 | nHRing | 5 |
Solubility: LogP | 1.306 | No. of Aliphatic Rings | 8 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 95 | No. of Aliphatic Hetero Cycles | 5 |
No. of Heavy Atom | 51 | No. of Aromatic Carbocycles | 0 |
nHetero | 16 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 44 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 35 | No. of Saturated Rings | 7 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 16 | No. of Arom Bond | 0 |
nHA | 16 | APOL | 100.621 |
nHD | 3 | BPOL | 63.2371 |
QED | 0.14 |
Synth | 7.579 |
Natural Product Likeliness | 3.457 |
NR-PPAR-gamma | 0.923 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.975 |
HIA | 0.66 |
CACO-2 | -5.261 |
MDCK | 0.000137559 |
BBB | 0.246 |
PPB | 0.385217 |
VDSS | 1.581 |
FU | 0.372531 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.993 |
CYP2c19-inh | 0.017 |
CYP2c19-sub | 0.724 |
CYP2c9-inh | 0.014 |
CYP2c9-sub | 0.005 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.107 |
CYP3a4-inh | 0.719 |
CYP3a4-sub | 0.857 |
CL | 1.748 |
T12 | 0.016 |
hERG | 0.03 |
Ames | 0.844 |
ROA | 0.978 |
SkinSen | 0.005 |
Carcinogencity | 0.976 |
EI | 0.01 |
Respiratory | 0.963 |
NR-Aromatase | 0.773 |
Antiviral | Yes |
Prediction | 0.87451 |