| PUBCHEM ID |
76964656
|
| UNII |
7O03BNU03T
|
| Preferred Term |
N,N'-BIS((1S,3S,4S)-1-BENZYL-4-((2-(2,6-DIMETHYLPHENOXY)ACETYL)AMINO)-3-HYDROXY-5-PHENYLPENTYL)UREA
|
| CAS |
|
| INCHIKEY |
JKHSDDZEXGHZDO-UTEXNEJUSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
Cc1cccc(C)c1OCC(N[C@@H](Cc1ccccc1)[C@H](C[C@H](Cc1ccccc1)NC(N[C@H](C[C@@H]([C@H](Cc1ccccc1)NC(COc1c(C)cccc1C)=O)O)Cc1ccccc1)=O)O)=O
|
| Total Surface Area |
737,97
|
| Relative PSA |
0,17773
|
| TPSA |
158,25
|
| cLogS |
-10,374
|
| MW |
919,172
|
| cLogP |
8,7554
|
| H-Acceptors |
11
|
| H-Donors |
6
|
| Ro5 violations |
4
|
| Druglikeness |
2,1935
|
| DrugScore |
7,36773735660396E-02
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA-
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,1187
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Non-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 |
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 |
1,5243
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,4075
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,3923
|
| Carcinogenicity (Three-class) |
Non-required
|
