| PUBCHEM ID |
71587976
|
| UNII |
690VHX6497
|
| Preferred Term |
2-OLEAMIDO-1,3,4-OCTADECATRIYL PROLINATE
|
| CAS |
1319128-52-3
|
| INCHIKEY |
CYHKXDDQOVWZHJ-WOTDZECISA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CCCCCCCCCCCCCC[C@H]([C@H]([C@H](COC([C@H]1NCCC1)=O)NC(CCCCCCC/C=C\CCCCCCCC)=O)O)O
|
| Total Surface Area |
608,7
|
| Relative PSA |
0,13997
|
| TPSA |
107,89
|
| cLogS |
-8,625
|
| MW |
679,079
|
| cLogP |
11,519
|
| H-Acceptors |
7
|
| H-Donors |
4
|
| Ro5 violations |
2
|
| Druglikeness |
-25,577
|
| DrugScore |
7,09229178411725E-02
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
-0,1176
|
| 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 |
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 |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,8682
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,2663
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,4669
|
| Carcinogenicity (Three-class) |
Non-required
|
