| PUBCHEM ID |
71587355
|
| UNII |
010H9J7N59
|
| Preferred Term |
LUTEOXANTHIN, (8'R)-
|
| CAS |
95119-74-7
|
| INCHIKEY |
YNNRPBRNWWIQPQ-NYLVPTJESA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@@]1(C[C@@H](CC2(C)C)O)O[C@]12/C=C/C(/C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\[C@H]1O[C@@](C)(C[C@@H](CC2(C)C)O)C2=C1
|
| Total Surface Area |
496,59
|
| Relative PSA |
0,10844
|
| TPSA |
62,22
|
| cLogS |
-6,313
|
| MW |
600,881
|
| cLogP |
9,7458
|
| H-Acceptors |
4
|
| H-Donors |
2
|
| Ro5 violations |
2
|
| Druglikeness |
1,2845
|
| DrugScore |
0,16752109583604
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2+
|
| Caco-2 Permeability II |
1,1436
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Non-inhibitor
|
| P-glycoprotein Inhibitor II |
Non-inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Subcellular localization |
Mitochondria
|
| CYP450 2C9 Substrate |
Non-substrate
|
| CYP450 2D6 Substrate |
Non-substrate
|
| CYP450 3A4 Substrate |
Substrate
|
| CYP450 1A2 Inhibitor |
Non-inhibitor
|
| CYP450 2C9 Inhibitor |
Non-inhibitor
|
| CYP450 2D6 Inhibitor |
Non-inhibitor
|
| CYP450 2C19 Inhibitor |
Non-inhibitor
|
| CYP450 3A4 Inhibitor |
Non-inhibitor
|
| CYP Inhibitory Promiscuity |
Low CYP Inhibitory Promiscuity
|
| Human Ether-a-go-go-Related Gene Inhibition I |
Weak inhibitor
|
| Human Ether-a-go-go-Related Gene Inhibition II |
Non-inhibitor
|
| AMES Toxicity |
AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
0,4704
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,6756
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
I
|
| Rat Acute Toxicity |
2,9811
|
| Carcinogenicity (Three-class) |
Danger
|
