| PUBCHEM ID |
112500545
|
| UNII |
13PRE1787L
|
| Preferred Term |
PROPOXYPHENYL ISOBUTYL AILDENAFIL
|
| CAS |
1621873-33-3
|
| INCHIKEY |
WBXXDTKNRRFIAV-CALCHBBNSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CCCOc(ccc(S(N1C[C@H](C)N[C@H](C)C1)(=O)=O)c1)c1C(Nc1c2n(C)nc1CC(C)C)=NC2=O
|
| Total Surface Area |
386,36
|
| Relative PSA |
0,27808
|
| TPSA |
126,3
|
| cLogS |
-3,712
|
| MW |
516,665
|
| cLogP |
2,0339
|
| H-Acceptors |
10
|
| H-Donors |
2
|
| Ro5 violations |
1
|
| Druglikeness |
8,2004
|
| DrugScore |
0,630782070352265
|
| 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 |
1,0062
|
| 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 |
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 |
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 |
1,4403
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,4953
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,6633
|
| Carcinogenicity (Three-class) |
Non-required
|
