| PUBCHEM ID |
76969126
|
| UNII |
D5E503144D
|
| Preferred Term |
CINODINE .BETA. HYDROCHLORIDE
|
| CAS |
|
| INCHIKEY |
KWJRLHAREAYWCY-CNCNGCFYSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@H]([C@H]([C@@H]([C@H]1N=C(N)N)O)NC(N[C@H]([C@@H]([C@H]2O)NC(N)=O)OC[C@H]2O[C@@H]([C@@H]([C@H]2N)NC(N)=O)OC[C@H]2O)=O)O[C@@H]1Oc1ccc(/C=C/C(NCCCNCCCCN)=O)cc1
|
| Total Surface Area |
640,76
|
| Relative PSA |
0,48903
|
| TPSA |
415,78
|
| cLogS |
-4,362
|
| MW |
867,959
|
| cLogP |
-5,7203
|
| H-Acceptors |
25
|
| H-Donors |
15
|
| Ro5 violations |
3
|
| Druglikeness |
2,298
|
| DrugScore |
0,399407795348055
|
| 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 |
-0,365
|
| 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 |
Inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,5918
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,3587
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,5296
|
| Carcinogenicity (Three-class) |
Non-required
|
