| PUBCHEM ID |
71587989
|
| UNII |
31599TJ137
|
| Preferred Term |
2-CYANO-3-(3,4-DIHYDROXY-5-NITROPHENYL)-N-METHYLPROP-2-ENAMIDE, (2E)-
|
| CAS |
1364322-41-7
|
| INCHIKEY |
PJVWDBNDLNEXCN-FARCUNLSSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CNC(/C(/C#N)=C/c(cc1[N@@H+]([O-])O)cc(O)c1O)=O
|
| Total Surface Area |
210,83
|
| Relative PSA |
0,51221
|
| TPSA |
135,09
|
| cLogS |
-2,307
|
| MW |
265,224
|
| cLogP |
-0,0104
|
| H-Acceptors |
8
|
| H-Donors |
5
|
| Ro5 violations |
0
|
| Druglikeness |
-4,1516
|
| DrugScore |
0,476209088130358
|
| 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 |
0,6747
|
| 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 |
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 |
Non-inhibitor
|
| CYP450 3A4 Inhibitor |
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 |
AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,1309
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
1,0229
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,4926
|
| Carcinogenicity (Three-class) |
Non-required
|
