| PUBCHEM ID |
72942007
|
| UNII |
5YJ678VC9N
|
| Preferred Term |
HEXAHYDRO-2-OXO-N-(3,3,5-TRIMETHYL-5-((TETRAHYDRO-3,5-BIS((5-ISOCYANATO-1,3,3-TRIMETHYLCYCLOHEXYL)METHYL)-2,4,6-TRIOXO-1,3,5-TRIAZIN-1(2H)-YL)METHYL)CYCLOHEXYL)-1H-AZEPINE-1-CARBOXAMIDE
|
| CAS |
1262431-48-0
|
| INCHIKEY |
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C)(C1)C[C@@](C)(CN(C(N(C[C@@](C)(C2)CC(C)(C)C[C@H]2N=C=O)C(N2C[C@@](C)(C3)CC(C)(C)C[C@H]3N=C=O)=O)=O)C2=O)C[C@@H]1NC(N(CCCCC1)C1=O)=O
|
| Total Surface Area |
592,27
|
| Relative PSA |
0,23631
|
| TPSA |
169,2
|
| cLogS |
-8,367
|
| MW |
780,02
|
| cLogP |
6,592
|
| H-Acceptors |
14
|
| H-Donors |
1
|
| Ro5 violations |
3
|
| Druglikeness |
-13,482
|
| DrugScore |
1,34852117089585E-02
|
| 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 |
0,7326
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Inhibitor
|
| P-glycoprotein Inhibitor II |
Non-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 |
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 |
Inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,4787
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5972
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,6383
|
| Carcinogenicity (Three-class) |
Non-required
|
