Compound information
- Natural Products
- ZC330037
- Molecular Formula
- C14H19N5O2
- Molecular Weight
- 289.153874848 g/mol
- Structure
-
- IUPAC Name
- tert-butyl 4-(5-cyanopyrimidin-2-yl)piperazine-1-carboxylate
- InChI
- InChI=1S/C14H19N5O2/c1-14(2,3)21-13(20)19-6-4-18(5-7-19)12-16-9-11(8-15)10-17-12/h9-10H,4-7H2,1-3H3
- InChI Key
- RQLQHVJKRYYDJZ-UHFFFAOYSA-N
- SMILES
- CC(C)(C)OC(=O)N1CCN(c2ncc(C#N)cn2)CC1
- Source
- ZINC000202259575
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
Property | Value | Property | Value |
---|---|---|---|
Heavy Atom Count | 21 | Ring Count | 2 |
Heteroatom Count | 7 | Rotatable Bond Count | 1 |
Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 0 |
Topological Polar Surface Area | 82.35 Å2 | LogP | 1.645 |
LogS | -2.738 | LogD | 2.854 |
Absorption
Property | Value | Property | Value |
---|---|---|---|
Pgp inhibitor | 0.078 | Pgp substrate | 0.816 |
HIA | 0.965 | F20 % | 0.993 |
F30 % | 0.972 | Caco-2 | -4.454 |
MDCK | -4.909 |
Distribution
Property | Value | Property | Value |
---|---|---|---|
BBB Penetration | 0.921 | PPB | 88.886 |
VD | 0.999 | Fu | 0.623 |
Metabolism
Property | Value | Property | Value |
---|---|---|---|
CYP1A2 inhibitor | 0.01 | CYP1A2 substrate | 0.397 |
CYP2A6 substrate | 0.496 | CYP2B6 substrate | 0.603 |
CYP2C19 inhibitor | 0.459 | CYP2C19 substrate | 0.698 |
CYP2C8 substrate | 0.47 | CYP2C9 inhibitor | 0.104 |
CYP2C9 substrate | 0.729 | CYP2D6 inhibitor | 0.006 |
CYP2D6 substrate | 0.861 | CYP2E1 substrate | 0.419 |
CYP3A4 inhibitor | 0.007 | CYP3A4 substrate | 0.998 |
Excretion
Property | Value | Property | Value |
---|---|---|---|
T1/2 | 0.564 | CL | 6.243 |
Toxicity
Property | Value | Property | Value |
---|---|---|---|
hERG Blockers | 0.279 | Hepatotoxicity | 0.994 |
Mutagenicity | 0.575 | Rat Oral Acute Toxicity | 0.362 |
FDAMDD | 0.549 | Skin Sensitization | 0.011 |
Carcinogenicity | 0.745 | Eye Corrosion | 0.003 |
Eye Irritation | 0.078 | Respiratory Toxicity | 0.576 |
Environmental Toxicity
Property | Value | Property | Value |
---|---|---|---|
Bioconcentration Factors | 0.392 | IGC50 | 2.476 |
LC50FM | 2.837 | LC50DM | 2.419 |
Tox21 Pathway
Property | Value | Property | Value |
---|---|---|---|
NR-AR | 0.497 | NR-AR-LBD | 0.202 |
NR-AhR | 0.013 | NR-Aromatase | 0.041 |
NR-ER | 0.255 | NR-ER-LBD | 0.305 |
NR-PPAR-gamma | 0.154 | SR-ARE | 0.112 |
SR-ATAD5 | 0.336 | SR-HSE | 0.061 |
SR-MMP | 0.006 | SR-p53 | 0.039 |
Similar covalent drugs
No similar covalent drugs found for this compound.