Chemoinformaics analysis of Ajugapantin A
Molecular Weight | 550.601 | nRot | 8 |
Heavy Atom Molecular Weight | 512.297 | nRig | 23 |
Exact Molecular Weight | 550.241 | nRing | 4 |
Solubility: LogS | -3.797 | nHRing | 2 |
Solubility: LogP | 2.517 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 77 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 39 | No. of Aromatic Carbocycles | 0 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 38 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 28 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 11 | No. of Arom Bond | 0 |
nHA | 11 | APOL | 80.9201 |
nHD | 0 | BPOL | 52.8779 |
QED | 0.287 |
Synth | 5.688 |
Natural Product Likeliness | 2.679 |
NR-PPAR-gamma | 0.705 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.982 |
Pgp-sub | 0.947 |
HIA | 0.811 |
CACO-2 | -5.288 |
MDCK | 0.0000727 |
BBB | 0.819 |
PPB | 0.668796 |
VDSS | 0.936 |
FU | 0.352885 |
CYP1A2-inh | 0.004 |
CYP1A2-sub | 0.052 |
CYP2c19-inh | 0.013 |
CYP2c19-sub | 0.144 |
CYP2c9-inh | 0.067 |
CYP2c9-sub | 0.081 |
CYP2d6-inh | 0.051 |
CYP2d6-sub | 0.093 |
CYP3a4-inh | 0.329 |
CYP3a4-sub | 0.465 |
CL | 3.523 |
T12 | 0.389 |
hERG | 0.005 |
Ames | 0.026 |
ROA | 0.996 |
SkinSen | 0.016 |
Carcinogencity | 0.123 |
EI | 0.023 |
Respiratory | 0.052 |
NR-Aromatase | 0.015 |
Antiviral | Yes |
Prediction | 0.767592 |