Chemoinformaics analysis of Artabsinolide B
Molecular Weight | 324.424 | nRot | 1 |
Heavy Atom Molecular Weight | 300.232 | nRig | 25 |
Exact Molecular Weight | 324.184 | nRing | 5 |
Solubility: LogS | -1.539 | nHRing | 3 |
Solubility: LogP | -0.329 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 48 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 3 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 20 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 6 |
No. of Oxygen atom | 2 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 53.207 |
nHD | 1 | BPOL | 28.961 |
QED | 0.239 |
Synth | 4.802 |
Natural Product Likeliness | 2.669 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.174 |
HIA | 0.944 |
CACO-2 | -5.942 |
MDCK | 0.000134069 |
BBB | 0.433 |
PPB | 0.260608 |
VDSS | 0.582 |
FU | 0.4513 |
CYP1A2-inh | 0.007 |
CYP1A2-sub | 0.038 |
CYP2c19-inh | 0.006 |
CYP2c19-sub | 0.069 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.044 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.123 |
CYP3a4-inh | 0.021 |
CYP3a4-sub | 0.153 |
CL | 2.01 |
T12 | 0.37 |
hERG | 0.042 |
Ames | 0.078 |
ROA | 0.931 |
SkinSen | 0.024 |
Carcinogencity | 0.777 |
EI | 0.005 |
Respiratory | 0.58 |
NR-Aromatase | 0.012 |
Antiviral | No |
Prediction | 0.563439 |