| PUBCHEM ID |
89051543
|
| UNII |
6M27443B0N
|
| Preferred Term |
DS-3032 TOSYLATE
|
| CAS |
1398569-75-9
|
| INCHIKEY |
NHIUKVHKLJSJEA-LINJWFRASA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C)(CC1)CCC1([C@@]([C@H]1c(ccnc2Cl)c2F)(c(ccc(Cl)c2)c2N2)C2=O)N[C@H]1C(N[C@H](CC1)CO[C@@H]1C(N)=O)=O
|
| Total Surface Area |
423,19
|
| Relative PSA |
0,25932
|
| TPSA |
135,44
|
| cLogS |
-6,431
|
| MW |
618,535
|
| cLogP |
2,4576
|
| H-Acceptors |
9
|
| H-Donors |
4
|
| Ro5 violations |
1
|
| Druglikeness |
1,8563
|
| DrugScore |
0,319999790386917
|
| 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 |
0,5259
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Non-inhibitor
|
| P-glycoprotein Inhibitor II |
Non-inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Subcellular localization |
Lysosome
|
| 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 |
1,1977
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5096
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,5666
|
| Carcinogenicity (Three-class) |
Non-required
|
