Chemoinformaics analysis of Artonin O
Molecular Weight | 502.563 | nRot | 5 |
Heavy Atom Molecular Weight | 472.323 | nRig | 26 |
Exact Molecular Weight | 502.199 | nRing | 4 |
Solubility: LogS | -2.795 | nHRing | 1 |
Solubility: LogP | 6.745 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 67 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 37 | No. of Aromatic Carbocycles | 1 |
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 | 10 |
No. of Oxygen atom | 7 | No. of Arom Bond | 11 |
nHA | 7 | APOL | 75.7178 |
nHD | 3 | BPOL | 34.4362 |
QED | 0.128 |
Synth | 3.779 |
Natural Product Likeliness | 1.419 |
NR-PPAR-gamma | 0.813 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.843 |
Pgp-sub | 0.985 |
HIA | 0.848 |
CACO-2 | -5.107 |
MDCK | 0.0000109 |
BBB | 0.003 |
PPB | 0.866299 |
VDSS | 0.629 |
FU | 0.153753 |
CYP1A2-inh | 0.472 |
CYP1A2-sub | 0.284 |
CYP2c19-inh | 0.546 |
CYP2c19-sub | 0.073 |
CYP2c9-inh | 0.862 |
CYP2c9-sub | 0.832 |
CYP2d6-inh | 0.201 |
CYP2d6-sub | 0.164 |
CYP3a4-inh | 0.043 |
CYP3a4-sub | 0.049 |
CL | 0.726 |
T12 | 0.239 |
hERG | 0.001 |
Ames | 0.494 |
ROA | 0.368 |
SkinSen | 0.937 |
Carcinogencity | 0.163 |
EI | 0.867 |
Respiratory | 0.074 |
NR-Aromatase | 0.891 |
Antiviral | Yes |
Prediction | 0.766729 |