Compound information
- Natural Products
- ZC396721
- Molecular Formula
- C13H19N3O
- Molecular Weight
- 233.152812228 g/mol
- Structure
-
- IUPAC Name
- 4-benzyl-N-methyl-piperazine-1-carboxamide
- InChI
- InChI=1S/C13H19N3O/c1-14-13(17)16-9-7-15(8-10-16)11-12-5-3-2-4-6-12/h2-6H,7-11H2,1H3,(H,14,17)
- InChI Key
- RAFZURSHZOSXAA-UHFFFAOYSA-N
- SMILES
- CNC(=O)N1CCN(Cc2ccccc2)CC1
- Source
- ZINC000012651903
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
Property | Value | Property | Value |
---|---|---|---|
Heavy Atom Count | 17 | Ring Count | 2 |
Heteroatom Count | 4 | Rotatable Bond Count | 2 |
Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
Topological Polar Surface Area | 35.58 Å2 | LogP | 0.789 |
LogS | -0.486 | LogD | 1.123 |
Absorption
Property | Value | Property | Value |
---|---|---|---|
Pgp inhibitor | 0.057 | Pgp substrate | 0.991 |
HIA | 0.063 | F20 % | 0.93 |
F30 % | 0.273 | Caco-2 | -4.77 |
MDCK | -5.449 |
Distribution
Property | Value | Property | Value |
---|---|---|---|
BBB Penetration | 0.988 | PPB | 58.455 |
VD | 1.003 | Fu | 0.114 |
Metabolism
Property | Value | Property | Value |
---|---|---|---|
CYP1A2 inhibitor | 0.005 | CYP1A2 substrate | 0.717 |
CYP2A6 substrate | 0.906 | CYP2B6 substrate | 0.813 |
CYP2C19 inhibitor | 0.47 | CYP2C19 substrate | 0.829 |
CYP2C8 substrate | 0.63 | CYP2C9 inhibitor | 0.032 |
CYP2C9 substrate | 0.903 | CYP2D6 inhibitor | 0.371 |
CYP2D6 substrate | 0.997 | CYP2E1 substrate | 0.726 |
CYP3A4 inhibitor | 0.007 | CYP3A4 substrate | 0.985 |
Excretion
Property | Value | Property | Value |
---|---|---|---|
T1/2 | 0.758 | CL | 5.503 |
Toxicity
Property | Value | Property | Value |
---|---|---|---|
hERG Blockers | 0.042 | Hepatotoxicity | 0.131 |
Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.687 |
FDAMDD | 0.266 | Skin Sensitization | 0.957 |
Carcinogenicity | 0.147 | Eye Corrosion | 0.005 |
Eye Irritation | 0.019 | Respiratory Toxicity | 0.51 |
Environmental Toxicity
Property | Value | Property | Value |
---|---|---|---|
Bioconcentration Factors | -0.119 | IGC50 | 2.681 |
LC50FM | 2.338 | LC50DM | -2.709 |
Tox21 Pathway
Property | Value | Property | Value |
---|---|---|---|
NR-AR | 0.38 | NR-AR-LBD | 0.186 |
NR-AhR | 0.008 | NR-Aromatase | 0.014 |
NR-ER | 0.274 | NR-ER-LBD | 0.288 |
NR-PPAR-gamma | 0.136 | SR-ARE | 0.241 |
SR-ATAD5 | 0.329 | SR-HSE | 0.093 |
SR-MMP | 0.007 | SR-p53 | 0.024 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.