Chemoinformaics analysis of Azedarachin-C
Molecular Weight | 586.678 | nRot | 4 |
Heavy Atom Molecular Weight | 544.342 | nRig | 34 |
Exact Molecular Weight | 586.278 | nRing | 7 |
Solubility: LogS | -4.54 | nHRing | 3 |
Solubility: LogP | 2.38 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 84 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 42 | No. of Aromatic Carbocycles | 0 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 2 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 42 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 32 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 10 | No. of Arom Bond | 5 |
nHA | 10 | APOL | 89.4653 |
nHD | 2 | BPOL | 53.4187 |
QED | 0.399 |
Synth | 6.989 |
Natural Product Likeliness | 3.404 |
NR-PPAR-gamma | 0.953 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.984 |
Pgp-sub | 0.988 |
HIA | 0.062 |
CACO-2 | -5.313 |
MDCK | 0.000046 |
BBB | 0.809 |
PPB | 0.527197 |
VDSS | 1.539 |
FU | 0.458964 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.094 |
CYP2c19-inh | 0.004 |
CYP2c19-sub | 0.447 |
CYP2c9-inh | 0.045 |
CYP2c9-sub | 0.038 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.178 |
CYP3a4-inh | 0.326 |
CYP3a4-sub | 0.51 |
CL | 7.422 |
T12 | 0.038 |
hERG | 0.055 |
Ames | 0.045 |
ROA | 0.964 |
SkinSen | 0.025 |
Carcinogencity | 0.145 |
EI | 0.04 |
Respiratory | 0.981 |
NR-Aromatase | 0.757 |
Antiviral | Yes |
Prediction | 0.809933 |