| PUBCHEM ID |
76967524
|
| UNII |
BNL5ERR07R
|
| Preferred Term |
MB-07133
|
| CAS |
685111-92-6
|
| INCHIKEY |
HOAHIHGOMCBTFW-XCJSNOFESA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
NC(C=CN1[C@@H]([C@H]2O)O[C@H](CO[P@](OCC3)(O[C@@H]3c3ccncc3)=O)[C@H]2O)=NC1=O
|
| Total Surface Area |
297,81
|
| Relative PSA |
0,46191
|
| TPSA |
175,84
|
| cLogS |
-0,976
|
| MW |
440,348
|
| cLogP |
-2,5967
|
| H-Acceptors |
12
|
| H-Donors |
3
|
| Ro5 violations |
1
|
| Druglikeness |
-21,841
|
| DrugScore |
0,414146900300327
|
| 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 |
-0,1014
|
| P-glycoprotein Substrate |
Non-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 |
Non-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 |
1,3714
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5119
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,3622
|
| Carcinogenicity (Three-class) |
Non-required
|
