| PUBCHEM ID |
118704585
|
| UNII |
372X2P22UY
|
| Preferred Term |
SRX-246
|
| CAS |
512784-93-9
|
| INCHIKEY |
FJUKOXWSIGULLE-JVOQCOEYSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@@H](c1ccccc1)NC([C@H](CC(N(CC1)CCC1N1CCCCC1)=O)N([C@H]([C@H]1N([C@@H](CO2)c3ccccc3)C2=O)/C=C/c2ccccc2)C1=O)=O
|
| Total Surface Area |
537,56
|
| Relative PSA |
0,16337
|
| TPSA |
102,5
|
| cLogS |
-5,248
|
| MW |
703,881
|
| cLogP |
4,8919
|
| H-Acceptors |
10
|
| H-Donors |
1
|
| Ro5 violations |
1
|
| Druglikeness |
0,8975
|
| DrugScore |
0,202800274328539
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
low
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,5012
|
| 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 |
Non-inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,3279
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,3914
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,3466
|
| Carcinogenicity (Three-class) |
Non-required
|
