| PUBCHEM ID |
59717251
|
| UNII |
H16CFT555N
|
| Preferred Term |
3-CYCLOPROPYL-5-((2-FLUORO-4-IODOPHENYL)AMINO)-1-(3-((HYDROXYACETYL)AMINO)PHENYL)-6,8-DIMETHYL-2,4,7-TRIOXO-3,4,6,7-TETRAHYDRO-2H-PYRIDO(4,3-D)PYRIMIDINE
|
| CAS |
871701-39-2
|
| INCHIKEY |
NNEOTLJHJSFAEJ-UHFFFAOYSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C(N(C)C(Nc(ccc(I)c1)c1F)=C1C(N2C3CC3)=O)=O)=C1N(c1cc(NC(CO)=O)ccc1)C2=O
|
| Total Surface Area |
380,46
|
| Relative PSA |
0,25976
|
| TPSA |
122,29
|
| cLogS |
-6,741
|
| MW |
631,397
|
| cLogP |
2,7089
|
| H-Acceptors |
10
|
| H-Donors |
3
|
| Ro5 violations |
1
|
| Druglikeness |
4,7456
|
| DrugScore |
0,319658583996662
|
| 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 |
0,3228
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Non-inhibitor
|
| P-glycoprotein Inhibitor II |
Non-inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Subcellular localization |
Nucleus
|
| 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 |
1,3412
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,609
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,2777
|
| Carcinogenicity (Three-class) |
Non-required
|
