Chemoinformaics analysis of EVOXANTHINE
Molecular Weight | 283.283 | nRot | 1 |
Heavy Atom Molecular Weight | 270.179 | nRig | 21 |
Exact Molecular Weight | 283.084 | nRing | 4 |
Solubility: LogS | -4.079 | nHRing | 2 |
Solubility: LogP | 2.422 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 34 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 13 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 14 |
No. of Oxygen atom | 4 | No. of Arom Bond | 16 |
nHA | 5 | APOL | 39.6963 |
nHD | 0 | BPOL | 20.8277 |
QED | 0.644 |
Synth | 2.441 |
Natural Product Likeliness | 0.709 |
NR-PPAR-gamma | 0.045 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.699 |
MDCK | 0.0000354 |
BBB | 0.831 |
PPB | 0.931727 |
VDSS | 0.866 |
FU | 0.0342445 |
CYP1A2-inh | 0.981 |
CYP1A2-sub | 0.777 |
CYP2c19-inh | 0.946 |
CYP2c19-sub | 0.616 |
CYP2c9-inh | 0.743 |
CYP2c9-sub | 0.92 |
CYP2d6-inh | 0.876 |
CYP2d6-sub | 0.9 |
CYP3a4-inh | 0.901 |
CYP3a4-sub | 0.198 |
CL | 4.084 |
T12 | 0.223 |
hERG | 0.039 |
Ames | 0.909 |
ROA | 0.025 |
SkinSen | 0.32 |
Carcinogencity | 0.965 |
EI | 0.87 |
Respiratory | 0.797 |
NR-Aromatase | 0.278 |
Antiviral | Yes |
Prediction | 0.684022 |