| PUBCHEM ID |
58096483
|
| UNII |
W9C3Q6D4HE
|
| Preferred Term |
RDC-5792
|
| CAS |
1259312-25-8
|
| INCHIKEY |
RDYWTOWUSVAZGN-UHFFFAOYSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
OCN(C(CC1)=O)c2c1ccc(OCCCCN(CC1)CCN1c1cccc(Cl)c1Cl)c2
|
| Total Surface Area |
353,22
|
| Relative PSA |
0,13247
|
| TPSA |
56,25
|
| cLogS |
-5,442
|
| MW |
478,418
|
| cLogP |
4,2924
|
| H-Acceptors |
6
|
| H-Donors |
1
|
| Ro5 violations |
0
|
| Druglikeness |
3,8526
|
| DrugScore |
7,76879571380275E-02
|
| Mutagenic |
low
|
| Tumorigenic |
high
|
| Reproductive Effective |
high
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
1,0691
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
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 |
Inhibitor
|
| CYP450 2C9 Inhibitor |
Non-inhibitor
|
| CYP450 2D6 Inhibitor |
Non-inhibitor
|
| CYP450 2C19 Inhibitor |
Inhibitor
|
| CYP450 3A4 Inhibitor |
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 |
Inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,1657
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,7922
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,7743
|
| Carcinogenicity (Three-class) |
Non-required
|
