| PUBCHEM ID |
78131177
|
| UNII |
50605O2ZNS
|
| Preferred Term |
TENAPANOR HYDROCHLORIDE
|
| CAS |
1234365-97-9
|
| INCHIKEY |
VFRAXTZDILCRKY-OWRGXFNZSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CN(C[C@H]1c2cccc(S(NCCOCCOCCNC(NCCCCNC(NCCOCCOCCNS(c3cccc([C@H]4c5cc(Cl)cc(Cl)c5CN(C)C4)c3)(=O)=O)=O)=O)(=O)=O)c2)Cc(c(Cl)c2)c1cc2Cl
|
| Total Surface Area |
833,96
|
| Relative PSA |
0,23874
|
| TPSA |
234,76
|
| cLogS |
-7,638
|
| MW |
1145,06
|
| cLogP |
4,1312
|
| H-Acceptors |
18
|
| H-Donors |
6
|
| Ro5 violations |
3
|
| Druglikeness |
-12,072
|
| DrugScore |
6,82140667600496E-02
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
-0,0017
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
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 |
Inhibitor
|
| CYP Inhibitory Promiscuity |
High 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 |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,5016
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5642
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,5007
|
| Carcinogenicity (Three-class) |
Non-required
|
