| PUBCHEM ID |
71587784
|
| UNII |
6MUO20693U
|
| Preferred Term |
KOSN-1724
|
| CAS |
693272-98-9
|
| INCHIKEY |
JAYGOFBXDFAXBW-CYEKYUJNSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@H]([C@@H]([C@@H](C)C(C(C)(C)[C@H](C1)O)=O)O)/C=C\C/C(/C)=C\C[C@@H](/C(/C)=C/c2noc(C)c2)OC1=O
|
| Total Surface Area |
382,34
|
| Relative PSA |
0,22849
|
| TPSA |
109,86
|
| cLogS |
-4,653
|
| MW |
473,608
|
| cLogP |
5,2921
|
| H-Acceptors |
7
|
| H-Donors |
2
|
| Ro5 violations |
1
|
| Druglikeness |
-2,3587
|
| DrugScore |
0,194109516406551
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
low
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,6932
|
| 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 |
1,0825
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5852
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,6725
|
| Carcinogenicity (Three-class) |
Non-required
|
