Chemoinformaics analysis of Ajadinine
Molecular Weight | 626.703 | nRot | 8 |
Heavy Atom Molecular Weight | 584.367 | nRig | 33 |
Exact Molecular Weight | 626.284 | nRing | 7 |
Solubility: LogS | -4.216 | nHRing | 1 |
Solubility: LogP | 2.117 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 87 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 45 | No. of Aromatic Carbocycles | 1 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 7 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 42 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 33 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 6 |
No. of Oxygen atom | 10 | No. of Arom Bond | 6 |
nHA | 11 | APOL | 93.3353 |
nHD | 3 | BPOL | 55.1287 |
QED | 0.363 |
Synth | 7.259 |
Natural Product Likeliness | 2.412 |
NR-PPAR-gamma | 0.01 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.994 |
Pgp-sub | 0.999 |
HIA | 0.726 |
CACO-2 | -5.524 |
MDCK | 0.0000631 |
BBB | 0.155 |
PPB | 0.317047 |
VDSS | 0.941 |
FU | 0.423844 |
CYP1A2-inh | 0.005 |
CYP1A2-sub | 0.959 |
CYP2c19-inh | 0.007 |
CYP2c19-sub | 0.331 |
CYP2c9-inh | 0.007 |
CYP2c9-sub | 0.009 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.104 |
CYP3a4-inh | 0.512 |
CYP3a4-sub | 0.636 |
CL | 2.305 |
T12 | 0.585 |
hERG | 0.196 |
Ames | 0.051 |
ROA | 0.095 |
SkinSen | 0.229 |
Carcinogencity | 0.08 |
EI | 0.016 |
Respiratory | 0.98 |
NR-Aromatase | 0.676 |
Antiviral | Yes |
Prediction | 0.843748 |