Chemoinformaics analysis of Artonin B
Molecular Weight | 502.563 | nRot | 3 |
Heavy Atom Molecular Weight | 472.323 | nRig | 28 |
Exact Molecular Weight | 502.199 | nRing | 5 |
Solubility: LogS | -2.333 | nHRing | 2 |
Solubility: LogP | 7.159 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 67 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 37 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 7 | No. of Arom Bond | 17 |
nHA | 7 | APOL | 75.7178 |
nHD | 4 | BPOL | 34.4362 |
QED | 0.08 |
Synth | 3.614 |
Natural Product Likeliness | 2.453 |
NR-PPAR-gamma | 0.768 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.916 |
Pgp-sub | 0.009 |
HIA | 0.905 |
CACO-2 | -5.065 |
MDCK | 0.0000134 |
BBB | 0.002 |
PPB | 0.936821 |
VDSS | 0.439 |
FU | 0.113054 |
CYP1A2-inh | 0.351 |
CYP1A2-sub | 0.215 |
CYP2c19-inh | 0.509 |
CYP2c19-sub | 0.059 |
CYP2c9-inh | 0.82 |
CYP2c9-sub | 0.765 |
CYP2d6-inh | 0.035 |
CYP2d6-sub | 0.144 |
CYP3a4-inh | 0.082 |
CYP3a4-sub | 0.071 |
CL | 1.534 |
T12 | 0.175 |
hERG | 0.003 |
Ames | 0.375 |
ROA | 0.887 |
SkinSen | 0.902 |
Carcinogencity | 0.646 |
EI | 0.595 |
Respiratory | 0.321 |
NR-Aromatase | 0.966 |
Antiviral | Yes |
Prediction | 0.785461 |