| PUBCHEM ID |
121488174
|
| UNII |
JAC5IJI520
|
| Preferred Term |
BALIFORSEN SODIUM
|
| CAS |
1687746-79-7
|
| INCHIKEY |
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@H]1[C@]2([C@H]([C@@H](O1)[C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)O[P+](O)(OC[C@]56[C@@H](O[C@H]([C@@H]5O[P+](O)(OC[C@@H]7[C@H](C([C@@H](O7)N8C=C(C(=NC8=O)N)C)OCCOC)O[P+](O)(OC[C@@H]9[C@H](C([C@@H](O9)N1C=NC2=C1N=CN=C2N)OCCOC)O)[S-])[S-])[C@@H](O6)N1C=NC2=C1N=
|
| Total Surface Area |
3530,3
|
| Relative PSA |
0,55318
|
| TPSA |
2496
|
| cLogS |
39,159
|
| MW |
5646,05
|
| cLogP |
-31,6
|
| H-Acceptors |
149
|
| H-Donors |
36
|
| Ro5 violations |
3
|
| Druglikeness |
-17,476
|
| DrugScore |
0,160000004115187
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
low
|
| Irritant |
low
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,1168
|
| 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 |
Inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,3102
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5532
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,5795
|
| Carcinogenicity (Three-class) |
Non-required
|
