| PUBCHEM ID |
71587737
|
| UNII |
EOT9DDG6M2
|
| Preferred Term |
RETINYL FORMYL ASPARTAMATE
|
| CAS |
442662-22-8
|
| INCHIKEY |
LSEQFCNTMKUQCA-USEHXCEHSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC1(C)C(/C=C/C(/C)=C/C=C/C(/C)=C/COC(C[C@@H](C(N[C@@H](Cc2ccccc2)C(OC)=O)=O)NC=O)=O)=C(C)CCC1
|
| Total Surface Area |
492,34
|
| Relative PSA |
0,19312
|
| TPSA |
110,8
|
| cLogS |
-5,373
|
| MW |
590,758
|
| cLogP |
6,218
|
| H-Acceptors |
8
|
| H-Donors |
2
|
| Ro5 violations |
2
|
| Druglikeness |
-1,8278
|
| DrugScore |
9,24148798279757E-02
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
1,0131
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
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 |
Inhibitor
|
| CYP Inhibitory Promiscuity |
High 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 |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
0,7179
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,9935
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,4498
|
| Carcinogenicity (Three-class) |
Non-required
|
