Chemoinformaics analysis of Neoxanthin
Molecular Weight | 600.884 | nRot | 9 |
Heavy Atom Molecular Weight | 544.436 | nRig | 24 |
Exact Molecular Weight | 600.418 | nRing | 3 |
Solubility: LogS | -5.855 | nHRing | 1 |
Solubility: LogP | 7.618 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 100 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 44 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 56 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 40 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 107.348 |
nHD | 3 | BPOL | 57.9156 |
QED | 0.141 |
Synth | 5.519 |
Natural Product Likeliness | 2.207 |
NR-PPAR-gamma | 0.016 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.893 |
HIA | 0.167 |
CACO-2 | -5.09 |
MDCK | 0.0000184 |
BBB | 0.366 |
PPB | 0.978583 |
VDSS | 3.098 |
FU | 0.0312727 |
CYP1A2-inh | 0.003 |
CYP1A2-sub | 0.316 |
CYP2c19-inh | 0.073 |
CYP2c19-sub | 0.942 |
CYP2c9-inh | 0.207 |
CYP2c9-sub | 0.094 |
CYP2d6-inh | 0.013 |
CYP2d6-sub | 0.615 |
CYP3a4-inh | 0.182 |
CYP3a4-sub | 0.949 |
CL | 2.156 |
T12 | 0.355 |
hERG | 0.803 |
Ames | 0.658 |
ROA | 0.207 |
SkinSen | 0.985 |
Carcinogencity | 0.52 |
EI | 0.015 |
Respiratory | 0.861 |
NR-Aromatase | 0.935 |
Antiviral | Yes |
Prediction | 0.663867 |