| PUBCHEM ID |
76957349
|
| UNII |
7VON0S1S42
|
| Preferred Term |
TRODUSQUEMINE HYDROCHLORIDE
|
| CAS |
|
| INCHIKEY |
DJYRGAKPWPDNTA-YPRMBGODSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C)[C@@H](CC[C@@H](C)[C@@H](CC1)[C@@](C)(CC[C@@H]2[C@@](C)(CC[C@@H](C3)NCCCNCCCCNCCCN)[C@H]3C3)[C@@H]1[C@@H]2[C@@H]3O)OS(O)(=O)=O
|
| Total Surface Area |
536
|
| Relative PSA |
0,21349
|
| TPSA |
154,32
|
| cLogS |
-5,07
|
| MW |
685,068
|
| cLogP |
-2,3821
|
| H-Acceptors |
9
|
| H-Donors |
6
|
| Ro5 violations |
2
|
| Druglikeness |
-7,0114
|
| DrugScore |
0,203574897853252
|
| 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 |
0,3182
|
| 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 |
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 |
1,4596
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,394
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,4517
|
| Carcinogenicity (Three-class) |
Non-required
|
