| PUBCHEM ID |
71587987
|
| UNII |
A072BZ4KM3
|
| Preferred Term |
BENZYLCARBAMOYL NAPHTHYLMETHYL LAUROYLBENZOATEMETHYL DIOXOMETHYLPYRAZINOPYRIMIDINE
|
| CAS |
1351668-35-3
|
| INCHIKEY |
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CCCCCCCCCCCC(Oc1ccc(C[C@@H](C(N(Cc2cccc3ccccc23)[C@H](C)[C@H]2N(CC3)C(NCc4ccccc4)=O)=O)N2C3=O)cc1)=O
|
| Total Surface Area |
592,16
|
| Relative PSA |
0,14231
|
| TPSA |
99,26
|
| cLogS |
-8,804
|
| MW |
744,974
|
| cLogP |
9,5674
|
| H-Acceptors |
9
|
| H-Donors |
1
|
| Ro5 violations |
2
|
| Druglikeness |
-18,605
|
| DrugScore |
4,06554902260386E-02
|
| Mutagenic |
none
|
| Tumorigenic |
high
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,2842
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Inhibitor
|
| P-glycoprotein Inhibitor II |
Non-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 |
Inhibitor
|
| CYP450 2D6 Inhibitor |
Non-inhibitor
|
| CYP450 2C19 Inhibitor |
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 |
Non-inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,3902
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5128
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,5367
|
| Carcinogenicity (Three-class) |
Non-required
|
