Chemoinformaics analysis of ANTIARONE C
Molecular Weight | 438.52 | nRot | 8 |
Heavy Atom Molecular Weight | 408.28 | nRig | 17 |
Exact Molecular Weight | 438.204 | nRing | 2 |
Solubility: LogS | -3.554 | nHRing | 0 |
Solubility: LogP | 6.131 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 62 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 26 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 6 | No. of Arom Bond | 12 |
nHA | 6 | APOL | 68.2358 |
nHD | 4 | BPOL | 32.7002 |
QED | 0.387 |
Synth | 3.664 |
Natural Product Likeliness | 1.433 |
NR-PPAR-gamma | 0.929 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.555 |
Pgp-sub | 0.761 |
HIA | 0.021 |
CACO-2 | -5.192 |
MDCK | 0.0000173 |
BBB | 0.001 |
PPB | 0.966358 |
VDSS | 0.663 |
FU | 0.0516753 |
CYP1A2-inh | 0.933 |
CYP1A2-sub | 0.816 |
CYP2c19-inh | 0.596 |
CYP2c19-sub | 0.134 |
CYP2c9-inh | 0.776 |
CYP2c9-sub | 0.941 |
CYP2d6-inh | 0.941 |
CYP2d6-sub | 0.588 |
CYP3a4-inh | 0.193 |
CYP3a4-sub | 0.137 |
CL | 6.862 |
T12 | 0.696 |
hERG | 0.015 |
Ames | 0.049 |
ROA | 0.284 |
SkinSen | 0.958 |
Carcinogencity | 0.122 |
EI | 0.859 |
Respiratory | 0.776 |
NR-Aromatase | 0.062 |
Antiviral | Yes |
Prediction | 0.793738 |