| PUBCHEM ID |
76968689
|
| UNII |
5JTM1CDL6K
|
| Preferred Term |
HESPERADIN HYDROCHLORIDE
|
| CAS |
|
| INCHIKEY |
XMYLEXZLFZAOQN-LXCLTORNSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CCS(Nc(cc1)cc(/C2=C(\c3ccccc3)/Nc3ccc(CN4CCCCC4)cc3)c1N/C2=O)(=O)=O
|
| Total Surface Area |
388,29
|
| Relative PSA |
0,20487
|
| TPSA |
98,92
|
| cLogS |
-6,19
|
| MW |
516,664
|
| cLogP |
3,5246
|
| H-Acceptors |
7
|
| H-Donors |
3
|
| Ro5 violations |
1
|
| Druglikeness |
2,9983
|
| DrugScore |
0,142513199204916
|
| Mutagenic |
high
|
| Tumorigenic |
none
|
| Reproductive Effective |
high
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,5234
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
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 |
Inhibitor
|
| CYP450 2D6 Inhibitor |
Non-inhibitor
|
| CYP450 2C19 Inhibitor |
Inhibitor
|
| CYP450 3A4 Inhibitor |
Non-inhibitor
|
| CYP Inhibitory Promiscuity |
High CYP Inhibitory Promiscuity
|
| Human Ether-a-go-go-Related Gene Inhibition I |
Strong 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 |
1,5391
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,4801
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,5479
|
| Carcinogenicity (Three-class) |
Non-required
|
