Chemoinformaics analysis of Ajugamacrin B
Molecular Weight | 424.713 | nRot | 1 |
Heavy Atom Molecular Weight | 376.329 | nRig | 28 |
Exact Molecular Weight | 424.371 | nRing | 5 |
Solubility: LogS | -5.133 | nHRing | 0 |
Solubility: LogP | 6.054 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 79 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 82.9081 |
nHD | 1 | BPOL | 48.1539 |
QED | 0.444 |
Synth | 4.96 |
Natural Product Likeliness | 2.656 |
NR-PPAR-gamma | 0.853 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0 |
HIA | 0.094 |
CACO-2 | -5.246 |
MDCK | 0.0000101 |
BBB | 0.76 |
PPB | 0.977917 |
VDSS | 1.082 |
FU | 0.0241955 |
CYP1A2-inh | 0.005 |
CYP1A2-sub | 0.741 |
CYP2c19-inh | 0.021 |
CYP2c19-sub | 0.952 |
CYP2c9-inh | 0.084 |
CYP2c9-sub | 0.548 |
CYP2d6-inh | 0.011 |
CYP2d6-sub | 0.363 |
CYP3a4-inh | 0.122 |
CYP3a4-sub | 0.157 |
CL | 9.666 |
T12 | 0.07 |
hERG | 0.004 |
Ames | 0.032 |
ROA | 0.266 |
SkinSen | 0.074 |
Carcinogencity | 0.029 |
EI | 0.654 |
Respiratory | 0.896 |
NR-Aromatase | 0.798 |
Antiviral | No |
Prediction | 0.684692 |