| PUBCHEM ID |
73425492
|
| UNII |
503PSW5910
|
| Preferred Term |
C-CURARINE I DICHLORIDE
|
| CAS |
22273-10-5
|
| INCHIKEY |
LEXRIQGZROIFTG-WZUZMHFDSA-L
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C/C=C(/CN(C)(CC1)[C@@H](C2)[C@@]11c(cccc3)c3N3C=C([C@@H](C[C@@H]([C@]45CC6)N6(C)/C6)/C6=C\C)[C@]55O[C@]113)\[C@H]2C1=CN5c1c4cccc1
|
| Total Surface Area |
412,32
|
| Relative PSA |
0,058692
|
| TPSA |
22,19
|
| cLogS |
-6,077
|
| MW |
596,816
|
| cLogP |
2,8522
|
| H-Acceptors |
5
|
| H-Donors |
0
|
| Ro5 violations |
1
|
| Druglikeness |
5,4045
|
| DrugScore |
0,293701389934053
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
low
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2+
|
| Caco-2 Permeability II |
1,2899
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Inhibitor
|
| P-glycoprotein Inhibitor II |
Non-inhibitor
|
| Renal Organic Cation Transporter |
Inhibitor
|
| Subcellular localization |
Plasma membrane
|
| 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 |
0,7201
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5772
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
3,0721
|
| Carcinogenicity (Three-class) |
Non-required
|
