| PUBCHEM ID |
123133528
|
| UNII |
32G511ET65
|
| Preferred Term |
BROMOANHYDROTETRODIOIC LACTONE HYDROBROMIDE
|
| CAS |
5026-02-8
|
| INCHIKEY |
FVUDRGVUPXGXBQ-HDMVHYSHSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
NC(N[C@@]([C@H]1OC2=O)([C@H]2O)[C@@]2([C@@H]3O)Br)=N[C@H]2O[C@@]3(CO)[C@@H]1O
|
| Total Surface Area |
191,72
|
| Relative PSA |
0,64511
|
| TPSA |
166,86
|
| cLogS |
-1,078
|
| MW |
380,15
|
| cLogP |
-3,9015
|
| H-Acceptors |
10
|
| H-Donors |
6
|
| Ro5 violations |
1
|
| Druglikeness |
-4,2025
|
| DrugScore |
9,81118997050993E-02
|
| Mutagenic |
high
|
| Tumorigenic |
high
|
| Reproductive Effective |
none
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA-
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
-0,3643
|
| 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 |
Lysosome
|
| 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 |
Low FHMT
|
| Fish Toxicity II |
1,5091
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,46
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,5065
|
| Carcinogenicity (Three-class) |
Non-required
|
