| PUBCHEM ID |
73416106
|
| UNII |
I61915ADYP
|
| Preferred Term |
ATRACURIUM, (1R,2S,1'S,2'R)-
|
| CAS |
96946-53-1
|
| INCHIKEY |
YXSLJKQTIDHPOT-OIJGJAQQSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CN(CCC(OCCCCCOC(CCN(C)(CC1)[C@@H](Cc(cc2)cc(OC)c2OC)c(cc2OC)c1cc2OC)=O)=O)(CC1)[C@H](Cc(cc2)cc(OC)c2OC)c(cc2OC)c1cc2OC
|
| Total Surface Area |
749,14
|
| Relative PSA |
0,17778
|
| TPSA |
132,92
|
| cLogS |
-5,756
|
| MW |
929,157
|
| cLogP |
5,8206
|
| H-Acceptors |
14
|
| H-Donors |
0
|
| Ro5 violations |
3
|
| Druglikeness |
-2,378
|
| DrugScore |
0,117487023520653
|
| 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 |
0,9008
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Inhibitor
|
| P-glycoprotein Inhibitor II |
Inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Subcellular localization |
Mitochondria
|
| 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 |
1,0407
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,6732
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,5103
|
| Carcinogenicity (Three-class) |
Non-required
|
