| PUBCHEM ID |
119025827
|
| UNII |
218N550XZ4
|
| Preferred Term |
1-(3-AMINO-4-HYDROXY-PHENYL)-3-CYCLOPROPYL-5-(2-FLUORO-4-IODO-ANILINO)-6,8-DIMETHYL-PYRIDO(4,3-D)PYRIMIDINE-2,4,7-TRIONE, GLUCURONIDE
|
| CAS |
1620017-28-8
|
| INCHIKEY |
IGXOTSIHRCCVJX-ZHOCNHIISA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C(N(C)C(Nc(ccc(I)c1)c1F)=C1C(N2C3CC3)=O)=O)=C1N(c(cc1)cc(N)c1O[C@H]([C@H]([C@@H]([C@H]1O)O)O)O[C@H]1C(O)=O)C2=O
|
| Total Surface Area |
451,81
|
| Relative PSA |
0,35842
|
| TPSA |
215,43
|
| cLogS |
-6,554
|
| MW |
765,483
|
| cLogP |
0,57
|
| H-Acceptors |
15
|
| H-Donors |
6
|
| Ro5 violations |
3
|
| Druglikeness |
3,6047
|
| DrugScore |
6,46856667339913E-02
|
| Mutagenic |
high
|
| Tumorigenic |
high
|
| Reproductive Effective |
none
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,3599
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Non-inhibitor
|
| P-glycoprotein Inhibitor II |
Non-inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Subcellular localization |
Lysosome
|
| 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 |
1,272
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,6383
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,4247
|
| Carcinogenicity (Three-class) |
Non-required
|
