| PUBCHEM ID |
58100386
|
| UNII |
0H0755Q5F8
|
| Preferred Term |
N-(2,6-DIISOPROPYLPHENYL)-6-(4-(1,1,3,3-TETRAMETHYLBUTYL)PHENOXY)-1H-BENZO(D,E)ISOQUINOLINE-1,3(2H)-DIONE
|
| CAS |
852282-89-4
|
| INCHIKEY |
HLYXVMWDKPFROM-UHFFFAOYSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C)c1cccc(C(C)C)c1N(C(c(cccc12)c1c1ccc2Oc2ccc(C(C)(C)CC(C)(C)C)cc2)=O)C1=O
|
| Total Surface Area |
439,6
|
| Relative PSA |
0,09015
|
| TPSA |
46,61
|
| cLogS |
-11,152
|
| MW |
561,763
|
| cLogP |
10,728
|
| H-Acceptors |
4
|
| H-Donors |
0
|
| Ro5 violations |
2
|
| Druglikeness |
-3,014
|
| DrugScore |
4,17628410110924E-02
|
| Mutagenic |
none
|
| Tumorigenic |
high
|
| Reproductive Effective |
none
|
| Irritant |
low
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2+
|
| Caco-2 Permeability II |
1,624
|
| P-glycoprotein Substrate |
Non-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 |
Inhibitor
|
| CYP450 2C9 Inhibitor |
Inhibitor
|
| CYP450 2D6 Inhibitor |
Non-inhibitor
|
| CYP450 2C19 Inhibitor |
Inhibitor
|
| CYP450 3A4 Inhibitor |
Non-inhibitor
|
| CYP Inhibitory Promiscuity |
High 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 |
0,2998
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,8513
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,6721
|
| Carcinogenicity (Three-class) |
Non-required
|
