Chemoinformaics analysis of Artonin A
Molecular Weight | 502.563 | nRot | 2 |
Heavy Atom Molecular Weight | 472.323 | nRig | 31 |
Exact Molecular Weight | 502.199 | nRing | 6 |
Solubility: LogS | -1.782 | nHRing | 3 |
Solubility: LogP | 7.799 | No. of Aliphatic Rings | 3 |
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 | 2 |
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 | 3 | BPOL | 36.1722 |
QED | 0.364 |
Synth | 4.303 |
Natural Product Likeliness | 3.125 |
NR-PPAR-gamma | 0.419 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.983 |
Pgp-sub | 0.008 |
HIA | 0.544 |
CACO-2 | -4.99 |
MDCK | 0.000016 |
BBB | 0.002 |
PPB | 0.990399 |
VDSS | 0.539 |
FU | 0.0347023 |
CYP1A2-inh | 0.177 |
CYP1A2-sub | 0.295 |
CYP2c19-inh | 0.328 |
CYP2c19-sub | 0.067 |
CYP2c9-inh | 0.814 |
CYP2c9-sub | 0.909 |
CYP2d6-inh | 0.057 |
CYP2d6-sub | 0.131 |
CYP3a4-inh | 0.155 |
CYP3a4-sub | 0.134 |
CL | 1.298 |
T12 | 0.07 |
hERG | 0.007 |
Ames | 0.111 |
ROA | 0.975 |
SkinSen | 0.452 |
Carcinogencity | 0.636 |
EI | 0.065 |
Respiratory | 0.653 |
NR-Aromatase | 0.966 |
Antiviral | Yes |
Prediction | 0.791118 |