| PUBCHEM ID |
59121540
|
| UNII |
I2HFX7606W
|
| Preferred Term |
FLUORESCENT BRIGHTENER 28, (Z)-
|
| CAS |
17118-44-4
|
| INCHIKEY |
CNGYZEMWVAWWOB-QXMHVHEDSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
OCCN(CCO)c1nc(Nc2ccccc2)nc(Nc2cc(S(O)(=O)=O)c(/C=C\c(ccc(Nc3nc(N(CCO)CCO)nc(Nc4ccccc4)n3)c3)c3S(O)(=O)=O)cc2)n1
|
| Total Surface Area |
662,9
|
| Relative PSA |
0,38395
|
| TPSA |
338,36
|
| cLogS |
-6,892
|
| MW |
916,995
|
| cLogP |
1,0616
|
| H-Acceptors |
22
|
| H-Donors |
10
|
| Ro5 violations |
3
|
| Druglikeness |
-1,02
|
| DrugScore |
3,85167256947952E-02
|
| Mutagenic |
high
|
| Tumorigenic |
high
|
| Reproductive Effective |
none
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA-
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,0983
|
| 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 |
Non-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 |
Strong inhibitor
|
| Human Ether-a-go-go-Related Gene Inhibition II |
Inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,6112
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,3313
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
IV
|
| Rat Acute Toxicity |
1,9258
|
| Carcinogenicity (Three-class) |
Non-required
|
