| PUBCHEM ID |
90684551
|
| UNII |
1AAO72P26F
|
| Preferred Term |
ISEGANAN HYDROCHLORIDE
|
| CAS |
244015-05-2
|
| INCHIKEY |
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C)C[C@@H](C(N[C@@H](CSSC[C@@H](C(N[C@@H](C(C)C)C(NCC(N[C@@H](CCCNC(N)=N)C(N)=O)=O)=O)=O)NC([C@H](C(C)C)NC([C@H](CSSC[C@@H](C(N[C@@H](CCCNC(N)=N)C(NCC(N[C@@H](CCCNC(N)=N)C(N[C@H]1Cc2ccccc2)=O)=O)=O)=O)NC([C@H](Cc(cc2)ccc2O)N2)=O)NC1=O)=O)=O)C2=O)=O)NC(C
|
| Total Surface Area |
1435,7
|
| Relative PSA |
0,47919
|
| TPSA |
903,74
|
| cLogS |
-5,524
|
| MW |
1900,31
|
| cLogP |
-10,248
|
| H-Acceptors |
48
|
| H-Donors |
31
|
| Ro5 violations |
3
|
| Druglikeness |
3,7903
|
| DrugScore |
0,33919113113226
|
| 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 |
-0,2969
|
| 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 |
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 |
1,443
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,42
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,7517
|
| Carcinogenicity (Three-class) |
Non-required
|
