| PUBCHEM ID |
76969106
|
| UNII |
000360VJE1
|
| Preferred Term |
DI(DEHYDROABIETYL)AMINE ACETATE
|
| CAS |
53404-27-6
|
| INCHIKEY |
SETIUTJHVNMKFM-TUICDNFPSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C)c1cc(CC[C@@H]2[C@]3(C)CCC[C@@]2(C)CNC[C@](C)(CCC2)[C@H](CC4)[C@@]2(C)c2c4cc(C(C)C)cc2)c3cc1
|
| Total Surface Area |
445,32
|
| Relative PSA |
0,025734
|
| TPSA |
12,03
|
| cLogS |
-9,519
|
| MW |
553,915
|
| cLogP |
9,8867
|
| H-Acceptors |
1
|
| H-Donors |
1
|
| Ro5 violations |
2
|
| Druglikeness |
-1,5776
|
| DrugScore |
0,100156306715982
|
| 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 |
1,4708
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Inhibitor
|
| P-glycoprotein Inhibitor II |
Inhibitor
|
| Renal Organic Cation Transporter |
Inhibitor
|
| Subcellular localization |
Lysosome
|
| CYP450 2C9 Substrate |
Non-substrate
|
| CYP450 2D6 Substrate |
Substrate
|
| CYP450 3A4 Substrate |
Substrate
|
| CYP450 1A2 Inhibitor |
Inhibitor
|
| CYP450 2C9 Inhibitor |
Inhibitor
|
| CYP450 2D6 Inhibitor |
Inhibitor
|
| CYP450 2C19 Inhibitor |
Inhibitor
|
| CYP450 3A4 Inhibitor |
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 |
0,0922
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
1,4569
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,2359
|
| Carcinogenicity (Three-class) |
Non-required
|
