| PUBCHEM ID |
4135
|
| UNII |
NJX1653L36
|
| Preferred Term |
BENZYLDIMETHYL(2-(2-((4-(1,1,3,3-TETRAMETHYLBUTYL)-O-TOLYL)OXY)ETHOXY)ETHYL)AMMONIUM
|
| CAS |
72013-76-4
|
| INCHIKEY |
UQOOPIMXBSPVJI-UHFFFAOYSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C)(C)CC(C)(C)c(cc1)cc(C)c1OCCOCCN(C)(C)Cc1ccccc1
|
| Total Surface Area |
371,53
|
| Relative PSA |
0,063387
|
| TPSA |
21,7
|
| cLogS |
-4,417
|
| MW |
426,662
|
| cLogP |
5,2457
|
| H-Acceptors |
3
|
| H-Donors |
0
|
| Ro5 violations |
1
|
| Druglikeness |
-9,5603
|
| DrugScore |
0,15121238108003
|
| 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 |
1,2982
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Non-inhibitor
|
| P-glycoprotein Inhibitor II |
Inhibitor
|
| Renal Organic Cation Transporter |
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 |
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 |
0,9965
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,6508
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,5837
|
| Carcinogenicity (Three-class) |
Non-required
|
