| PUBCHEM ID |
72941986
|
| UNII |
U4U7MXY86U
|
| Preferred Term |
12ADT-ASP
|
| CAS |
1172636-20-2
|
| INCHIKEY |
JFUXBZKLZFCZME-WFETZLHTSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CCCCCCCC(O[C@@H]([C@H]([C@](C)(C[C@@H]([C@@]([C@H]1OC2=O)([C@]2(C)O)O)OC(CCCCCCCCCCCNC(C[C@@H](C(O)=O)N)=O)=O)OC(C)=O)C1=C1C)[C@H]1OC(/C(/C)=C\C)=O)=O
|
| Total Surface Area |
687,4
|
| Relative PSA |
0,30159
|
| TPSA |
264,38
|
| cLogS |
-6,571
|
| MW |
893,077
|
| cLogP |
3,7834
|
| H-Acceptors |
17
|
| H-Donors |
5
|
| Ro5 violations |
2
|
| Druglikeness |
-37,126
|
| DrugScore |
7,85508878442119E-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 |
-0,2321
|
| 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 |
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 |
1,3134
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,4136
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,8224
|
| Carcinogenicity (Three-class) |
Non-required
|
