| PUBCHEM ID |
72941929
|
| UNII |
49H2LZA8OM
|
| Preferred Term |
SEMAPIMOD HYDROCHLORIDE DIHYDRATE
|
| CAS |
872830-76-7
|
| INCHIKEY |
DTXGBQMVCSZIAM-OBDKKVINSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C/C(/c1cc(NC(CCCCCCCCC(Nc2cc(/C(/C)=N/N=C(N)N)cc(/C(/C)=N/N=C(N)N)c2)=O)=O)cc(/C(/C)=N/N=C(N)N)c1)=N\N=C(N)N
|
| Total Surface Area |
602,48
|
| Relative PSA |
0,43693
|
| TPSA |
365,24
|
| cLogS |
-12,028
|
| MW |
744,911
|
| cLogP |
5,991
|
| H-Acceptors |
20
|
| H-Donors |
10
|
| Ro5 violations |
4
|
| Druglikeness |
-6,1325
|
| DrugScore |
8,36662313539342E-02
|
| 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 |
0,549
|
| 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 |
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 |
1,4519
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,2957
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,4791
|
| Carcinogenicity (Three-class) |
Non-required
|
