| PUBCHEM ID |
76960131
|
| UNII |
83LQ5JDM09
|
| Preferred Term |
DIHYDRO-5-(3-METHOXYPROPYL)-1,3,5-TRIAZINE-1,3(2H,4H)-DIETHANOL
|
| CAS |
1434133-65-9
|
| INCHIKEY |
HYHJOJJVXYQUCP-UHFFFAOYSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
COCCCN1CN(CCO)CN(CCO)C1
|
| Total Surface Area |
203,46
|
| Relative PSA |
0,23027
|
| TPSA |
59,41
|
| cLogS |
-0,163
|
| MW |
247,338
|
| cLogP |
-0,3669
|
| H-Acceptors |
6
|
| H-Donors |
2
|
| Ro5 violations |
0
|
| Druglikeness |
1,8004
|
| DrugScore |
0,155875276651392
|
| Mutagenic |
high
|
| Tumorigenic |
high
|
| Reproductive Effective |
high
|
| Irritant |
low
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,6208
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Non-inhibitor
|
| P-glycoprotein Inhibitor II |
Non-inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Subcellular localization |
Lysosome
|
| CYP450 2C9 Substrate |
Non-substrate
|
| CYP450 2D6 Substrate |
Non-substrate
|
| CYP450 3A4 Substrate |
Non-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 |
Non-inhibitor
|
| AMES Toxicity |
AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
Low FHMT
|
| Fish Toxicity II |
3,1616
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
-0,0221
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,2449
|
| Carcinogenicity (Three-class) |
Non-required
|
