Chemoinformaics analysis of Azedarachin-A
Molecular Weight | 616.704 | nRot | 5 |
Heavy Atom Molecular Weight | 572.352 | nRig | 34 |
Exact Molecular Weight | 616.288 | nRing | 7 |
Solubility: LogS | -4.248 | nHRing | 3 |
Solubility: LogP | 2.234 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 88 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 44 | No. of Aromatic Carbocycles | 0 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 2 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 44 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 33 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 11 | No. of Arom Bond | 5 |
nHA | 11 | APOL | 93.2709 |
nHD | 3 | BPOL | 55.4251 |
QED | 0.329 |
Synth | 7.167 |
Natural Product Likeliness | 3.379 |
NR-PPAR-gamma | 0.963 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.966 |
Pgp-sub | 0.995 |
HIA | 0.084 |
CACO-2 | -5.278 |
MDCK | 0.0000698 |
BBB | 0.717 |
PPB | 0.546577 |
VDSS | 1.35 |
FU | 0.442815 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.077 |
CYP2c19-inh | 0.003 |
CYP2c19-sub | 0.239 |
CYP2c9-inh | 0.016 |
CYP2c9-sub | 0.034 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.132 |
CYP3a4-inh | 0.122 |
CYP3a4-sub | 0.428 |
CL | 4.844 |
T12 | 0.025 |
hERG | 0.133 |
Ames | 0.04 |
ROA | 0.956 |
SkinSen | 0.043 |
Carcinogencity | 0.072 |
EI | 0.045 |
Respiratory | 0.984 |
NR-Aromatase | 0.57 |
Antiviral | Yes |
Prediction | 0.89073 |