| PUBCHEM ID |
76961899
|
| UNII |
YZ93M610GI
|
| Preferred Term |
RIBOFLAVIN 5'-SULFATE
|
| CAS |
1107-62-6
|
| INCHIKEY |
RUUGCTAFWMEMDH-SCRDCRAPSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
Cc(c(C)c1)cc(N2C[C@@H]([C@@H]([C@@H](COS(O)(=O)=O)O)O)O)c1N=C(C(N1)=O)C2=NC1=O
|
| Total Surface Area |
302,98
|
| Relative PSA |
0,51188
|
| TPSA |
206,8
|
| cLogS |
-1,281
|
| MW |
456,431
|
| cLogP |
-3,6811
|
| H-Acceptors |
13
|
| H-Donors |
5
|
| Ro5 violations |
1
|
| Druglikeness |
2,83
|
| DrugScore |
0,78179129191963
|
| 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 |
0,0696
|
| 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 |
Inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,5598
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,4301
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,4288
|
| Carcinogenicity (Three-class) |
Non-required
|
