| PUBCHEM ID |
58974612
|
| UNII |
F2D5P81X82
|
| Preferred Term |
ILS-920
|
| CAS |
892494-07-4
|
| INCHIKEY |
WZFNBQBUDJACCD-ZSYWEHCUSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@@H](C[C@@H](CC[C@@H]1O)C[C@@H]1OC)[C@@H](CC([C@@H](C)/C=C(/C)\[C@@H]([C@@H](C([C@@H](C)C[C@@H](C)[C@@H](CC1)N(c2ccccc2)O[C@@H]1C=C(C)[C@@H](C[C@@H](CC[C@@H]1C)O[C@@]1(C(C(N1[C@@H]2CCCC1)=O)=O)O)OC)=O)OC)O)=O)OC2=O
|
| Total Surface Area |
782,99
|
| Relative PSA |
0,21916
|
| TPSA |
207,9
|
| cLogS |
-7,713
|
| MW |
1023,31
|
| cLogP |
6,9123
|
| H-Acceptors |
16
|
| H-Donors |
3
|
| Ro5 violations |
3
|
| Druglikeness |
1,8851
|
| DrugScore |
8,97618562910405E-02
|
| Mutagenic |
low
|
| Tumorigenic |
low
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,4796
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Inhibitor
|
| P-glycoprotein Inhibitor II |
Inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Subcellular localization |
Plasma membrane
|
| 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 |
1,1116
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,7163
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,782
|
| Carcinogenicity (Three-class) |
Non-required
|
