| PUBCHEM ID |
76965401
|
| UNII |
P764IU074T
|
| Preferred Term |
DOSMALFATE
|
| CAS |
122312-55-4
|
| INCHIKEY |
RIIQJLBJDMMSSK-RHFFRRHRSA-A
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@H]([C@H]([C@@H]([C@@H]1OS(O)(=O)=O)OS(O)(=O)=O)OS(O)(=O)=O)O[C@@H]1OC[C@@H]([C@@H]([C@H]([C@@H]1OS(O)(=O)=O)OS(O)(=O)=O)OS(O)(=O)=O)O[C@@H]1Oc(cc1OC(c(cc2)cc(OS(O)(=O)=O)c2OC)=C2)cc(OS(O)(=O)=O)c1C2=O
|
| Total Surface Area |
717,7
|
| Relative PSA |
0,67783
|
| TPSA |
648,29
|
| cLogS |
5,261
|
| MW |
1249,05
|
| cLogP |
-13,555
|
| H-Acceptors |
39
|
| H-Donors |
8
|
| Ro5 violations |
3
|
| Druglikeness |
3,5897
|
| DrugScore |
0,493336697851906
|
| 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 |
-0,1615
|
| P-glycoprotein Substrate |
Non-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 |
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 |
1,1579
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,4413
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,6004
|
| Carcinogenicity (Three-class) |
Non-required
|
