| PUBCHEM ID |
91864507
|
| UNII |
1PQ14PZ1PZ
|
| Preferred Term |
FR-295389 FREE BASE
|
| CAS |
1019207-71-6
|
| INCHIKEY |
CLRNKISLVNSGGQ-FQSRXVFLSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C)(C(O)=O)O/N=C(\C(N[C@H]([C@@H]1SCC(CN(C=C2N(CCCN)C(N)=N)N3C2=NCC3)=C(C(O)=O)N11)C1=O)=O)/c1nsc(N)n1
|
| Total Surface Area |
472,26
|
| Relative PSA |
0,54682
|
| TPSA |
348,91
|
| cLogS |
0,043
|
| MW |
691,753
|
| cLogP |
-5,7989
|
| H-Acceptors |
20
|
| H-Donors |
7
|
| Ro5 violations |
3
|
| Druglikeness |
11,248
|
| DrugScore |
0,5437603112145
|
| 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 |
-0,1503
|
| 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 |
1,3472
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5579
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,3667
|
| Carcinogenicity (Three-class) |
Non-required
|
