| PUBCHEM ID |
73425531
|
| UNII |
X8TO9P16G7
|
| Preferred Term |
NITROSOPRODENAFIL
|
| CAS |
1266755-08-1
|
| INCHIKEY |
DTAKXJYYAUWRND-CALCHBBNSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CCCc(c1nc(-c(cc(cc2)S(N3C[C@H](C)N[C@H](C)C3)(=O)=O)c2OCC)n2)nn(C)c1c2Oc1ncc(N(C)N=O)s1
|
| Total Surface Area |
459,86
|
| Relative PSA |
0,35402
|
| TPSA |
193,65
|
| cLogS |
-5,967
|
| MW |
629,765
|
| cLogP |
3,9743
|
| H-Acceptors |
14
|
| H-Donors |
1
|
| Ro5 violations |
2
|
| Druglikeness |
3,1461
|
| DrugScore |
5,49964152938493E-02
|
| Mutagenic |
high
|
| Tumorigenic |
high
|
| Reproductive Effective |
low
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,862
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Inhibitor
|
| P-glycoprotein Inhibitor II |
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 |
Inhibitor
|
| CYP Inhibitory Promiscuity |
High CYP Inhibitory Promiscuity
|
| Human Ether-a-go-go-Related Gene Inhibition I |
Weak 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 |
1,3792
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5771
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,6865
|
| Carcinogenicity (Three-class) |
Non-required
|
