| PUBCHEM ID |
121494080
|
| UNII |
61S63ROQ1E
|
| Preferred Term |
CHLOROACETALDEHYDE DIMER HYDRATE
|
| CAS |
34789-09-8
|
| INCHIKEY |
JUSPBZFYWZVKLA-UHFFFAOYSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
O[C@H](CCl)O[C@@H](CCl)O
|
| Total Surface Area |
119,56
|
| Relative PSA |
0,30278
|
| TPSA |
49,69
|
| cLogS |
-1,335
|
| MW |
175,011
|
| cLogP |
-0,0721
|
| H-Acceptors |
3
|
| H-Donors |
2
|
| Ro5 violations |
0
|
| Druglikeness |
-2,8446
|
| DrugScore |
8,88402323687116E-02
|
| Mutagenic |
low
|
| Tumorigenic |
high
|
| Reproductive Effective |
high
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,2907
|
| 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 |
AMES toxic
|
| Carcinogens |
Carcinogens
|
| Fish Toxicity I |
Low FHMT
|
| Fish Toxicity II |
2,0011
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
-0,261
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,4058
|
| Carcinogenicity (Three-class) |
Non-required
|
