| PUBCHEM ID |
66753191
|
| UNII |
12JBD7U72K
|
| Preferred Term |
NIPEROTIDINE
|
| CAS |
84845-75-0
|
| INCHIKEY |
HXRSXEDVVARPHP-UDWIEESQSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CN(C)Cc1ccc(CSCCN/C(/NCc(cc2)cc3c2OCO3)=C\[N@@H+]([O-])O)o1
|
| Total Surface Area |
348,69
|
| Relative PSA |
0,34931
|
| TPSA |
125,94
|
| cLogS |
-4,651
|
| MW |
436,531
|
| cLogP |
-3,6732
|
| H-Acceptors |
9
|
| H-Donors |
4
|
| Ro5 violations |
0
|
| Druglikeness |
1,3304
|
| DrugScore |
0,597175616985001
|
| 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 |
0,5842
|
| 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 |
Strong 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 |
1,3858
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,581
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,5262
|
| Carcinogenicity (Three-class) |
Non-required
|
