| PUBCHEM ID |
3738
|
| UNII |
16FL47B687
|
| Preferred Term |
IOTROLAN
|
| CAS |
79770-24-4
|
| INCHIKEY |
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CN(C(CC(N(C)c(c(I)c(C(N[C@@H](CO)[C@@H](CO)O)=O)c(I)c1C(N[C@@H](CO)[C@H](CO)O)=O)c1I)=O)=O)c(c(I)c(C(N[C@@H](CO)[C@@H](CO)O)=O)c(I)c1C(N[C@@H](CO)[C@@H](CO)O)=O)c1I
|
| Total Surface Area |
788,2
|
| Relative PSA |
0,36587
|
| TPSA |
399,78
|
| cLogS |
-7,41
|
| MW |
1626,21
|
| cLogP |
-3,5404
|
| H-Acceptors |
24
|
| H-Donors |
16
|
| Ro5 violations |
3
|
| Druglikeness |
1,663
|
| DrugScore |
0,249017708471945
|
| 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 |
0,6625
|
| 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 |
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 |
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 |
1,1819
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,6009
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
IV
|
| Rat Acute Toxicity |
1,7369
|
| Carcinogenicity (Three-class) |
Non-required
|
