| PUBCHEM ID |
71587688
|
| UNII |
1S4079691T
|
| Preferred Term |
GADOCOLETIC ACID
|
| CAS |
280765-60-8
|
| INCHIKEY |
FKRQJRDGWNLYFA-CFIJWHLBSA-K
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@H](CCC(O)=O)[C@@H](CC[C@H]1[C@H](CC2)[C@H](C3)[C@@](C)(CC4)[C@H]2C[C@H]4NC(CC[C@@H](C(O)=O)N(CCN(CC(O)=O)CC(O)=O)CCN(CC(O)=O)CC(O)=O)=O)[C@@]1(C)[C@H]3O
|
| Total Surface Area |
615,86
|
| Relative PSA |
0,33301
|
| TPSA |
282,85
|
| cLogS |
-2,615
|
| MW |
838,989
|
| cLogP |
-4,0946
|
| H-Acceptors |
18
|
| H-Donors |
8
|
| Ro5 violations |
3
|
| Druglikeness |
-7,1525
|
| DrugScore |
0,243665456619031
|
| 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 |
0,5563
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Inhibitor
|
| P-glycoprotein Inhibitor II |
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 |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,4331
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,2188
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,5622
|
| Carcinogenicity (Three-class) |
Non-required
|
