| PUBCHEM ID |
91827069
|
| UNII |
S84P2JM6FL
|
| Preferred Term |
(4-((3-CHLORO-4-METHOXYBENZYL)AMINO)-5-((PYRIMIDIN-2-YLMETHYL)CARBAMOYL)PYRIMIDIN-2-YL)-L-PROLINE
|
| CAS |
|
| INCHIKEY |
PCBMPGFPDFMDBC-KRWDZBQOSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
COc(ccc(CNc1nc(N(CCC2)[C@@H]2C(O)=O)ncc1C(NCc1ncccn1)=O)c1)c1Cl
|
| Total Surface Area |
368,37
|
| Relative PSA |
0,32448
|
| TPSA |
142,46
|
| cLogS |
-3,728
|
| MW |
497,942
|
| cLogP |
1,141
|
| H-Acceptors |
11
|
| H-Donors |
3
|
| Ro5 violations |
1
|
| Druglikeness |
2,1925
|
| DrugScore |
0,63040225085023
|
| 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 |
0,2874
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Non-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 |
Non-inhibitor
|
| CYP450 2D6 Inhibitor |
Non-inhibitor
|
| CYP450 2C19 Inhibitor |
Non-inhibitor
|
| CYP450 3A4 Inhibitor |
Non-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 |
1,3594
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5608
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,4553
|
| Carcinogenicity (Three-class) |
Non-required
|
