| PUBCHEM ID |
72710767
|
| UNII |
66618465IO
|
| Preferred Term |
2,5,6,10,13-PENTAAZATETRADECANEDIOIC ACID, 3-(1,1-DIMETHYLETHYL)-12-(1,1-DIMETHYL-2-OXOETHYL)-8-HYDROXY-4,11-DIOXO-9-(PHENYLMETHYL)-6-((4-(2-PYRIDINYL)PHENYL)METHYL)-, 1,14-DIMETHYL ESTER, (3S,8S,9S,12S)-
|
| CAS |
1463472-89-0
|
| INCHIKEY |
PGALKLDIEXFBCO-GASGPIRDSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C)(C)[C@@H](C(NN(C[C@@H]([C@H](Cc1ccccc1)NC([C@H](C(C)(C)C=O)NC(OC)=O)=O)O)Cc(cc1)ccc1-c1ncccc1)=O)NC(OC)=O
|
| Total Surface Area |
562,49
|
| Relative PSA |
0,28207
|
| TPSA |
188,29
|
| cLogS |
-5,782
|
| MW |
718,849
|
| cLogP |
2,2319
|
| H-Acceptors |
14
|
| H-Donors |
5
|
| Ro5 violations |
2
|
| Druglikeness |
-21,594
|
| DrugScore |
0,102083534883635
|
| 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 |
0,1529
|
| 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 |
1,4196
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,3716
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,7082
|
| Carcinogenicity (Three-class) |
Non-required
|
