| PUBCHEM ID |
57390074
|
| UNII |
3DGD69C6PV
|
| Preferred Term |
5-CHLORO-N2-(4-(4-(DIMETHYLAMINO)-1-PIPERIDINYL)-2-METHOXYPHENYL)-N4-(2-(DIMETHYLPHOSPHINYL)PHENYL)-2,4-PYRIMIDINEDIAMINE
|
| CAS |
1197958-12-5
|
| INCHIKEY |
OVDSPTSBIQCAIN-UHFFFAOYSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CN(C)C(CC1)CCN1c(cc1)cc(OC)c1Nc(nc1)nc(Nc(cccc2)c2P(C)(C)=O)c1Cl
|
| Total Surface Area |
398,35
|
| Relative PSA |
0,19827
|
| TPSA |
92,43
|
| cLogS |
-6,63
|
| MW |
529,023
|
| cLogP |
4,3709
|
| H-Acceptors |
8
|
| H-Donors |
2
|
| Ro5 violations |
1
|
| Druglikeness |
-4,5709
|
| DrugScore |
3,95504153650924E-02
|
| Mutagenic |
high
|
| Tumorigenic |
low
|
| Reproductive Effective |
low
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2+
|
| Caco-2 Permeability II |
1,0163
|
| 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 |
Low CYP Inhibitory Promiscuity
|
| Human Ether-a-go-go-Related Gene Inhibition I |
Strong 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 |
1,2983
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,6221
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,7484
|
| Carcinogenicity (Three-class) |
Non-required
|
