| PUBCHEM ID |
121492796
|
| UNII |
EB209588AV
|
| Preferred Term |
(DE-(4-SULFOBUTYL))-(4-(N6-LYSINYLBUTYL))-INDOCYANINE GREEN
|
| CAS |
|
| INCHIKEY |
LTSTUAKSYDVDHZ-RWYGWLOXSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC1(C)c(c2ccccc2cc2)c2N(CCCCCC(NCCCC[C@@H](C(O)=O)N)=O)=C1/C=C\C=C\C=C\C=C(/C1(C)C)\N(CCCCS(O)(=O)=O)c2c1c1ccccc1cc2
|
| Total Surface Area |
677,45
|
| Relative PSA |
0,18105
|
| TPSA |
170,77
|
| cLogS |
-11,084
|
| MW |
860,149
|
| cLogP |
6,2408
|
| H-Acceptors |
10
|
| H-Donors |
4
|
| Ro5 violations |
2
|
| Druglikeness |
-28,993
|
| DrugScore |
2,79710571237414E-02
|
| Mutagenic |
high
|
| Tumorigenic |
high
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
-0,2307
|
| 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 |
Non AMES toxic
|
| Carcinogens |
Carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,3631
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,4681
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,5627
|
| Carcinogenicity (Three-class) |
Non-required
|
