Compound information
- Natural Products
- ZC1104107
- Molecular Formula
- C17H21N5O
- Molecular Weight
- 311.174610292 g/mol
- Structure
-
- IUPAC Name
- 4-(m-tolylmethyl)-N-pyrimidin-4-yl-piperazine-1-carboxamide
- InChI
- InChI=1S/C17H21N5O/c1-14-3-2-4-15(11-14)12-21-7-9-22(10-8-21)17(23)20-16-5-6-18-13-19-16/h2-6,11,13H,7-10,12H2,1H3,(H,18,19,20,23)
- InChI Key
- RDCKPCZENMZXQR-UHFFFAOYSA-N
- SMILES
- Cc1cccc(CN2CCN(C(=O)Nc3ccncn3)CC2)c1
- Source
- ZINC000194118652
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
Property | Value | Property | Value |
---|---|---|---|
Heavy Atom Count | 23 | Ring Count | 3 |
Heteroatom Count | 6 | Rotatable Bond Count | 3 |
Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
Topological Polar Surface Area | 61.36 Å2 | LogP | 1.632 |
LogS | -2.48 | LogD | 2.208 |
Absorption
Property | Value | Property | Value |
---|---|---|---|
Pgp inhibitor | 0.861 | Pgp substrate | 0.876 |
HIA | 0.969 | F20 % | 0.985 |
F30 % | 0.967 | Caco-2 | -4.724 |
MDCK | -5.129 |
Distribution
Property | Value | Property | Value |
---|---|---|---|
BBB Penetration | 0.928 | PPB | 83.432 |
VD | 1.292 | Fu | 0.263 |
Metabolism
Property | Value | Property | Value |
---|---|---|---|
CYP1A2 inhibitor | 0.023 | CYP1A2 substrate | 0.766 |
CYP2A6 substrate | 0.8 | CYP2B6 substrate | 0.719 |
CYP2C19 inhibitor | 0.746 | CYP2C19 substrate | 0.919 |
CYP2C8 substrate | 0.845 | CYP2C9 inhibitor | 0.606 |
CYP2C9 substrate | 0.091 | CYP2D6 inhibitor | 0.833 |
CYP2D6 substrate | 0.99 | CYP2E1 substrate | 0.907 |
CYP3A4 inhibitor | 0.6 | CYP3A4 substrate | 0.996 |
Excretion
Property | Value | Property | Value |
---|---|---|---|
T1/2 | 0.807 | CL | 10.52 |
Toxicity
Property | Value | Property | Value |
---|---|---|---|
hERG Blockers | 0.622 | Hepatotoxicity | 0.953 |
Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.725 |
FDAMDD | 0.518 | Skin Sensitization | 0.896 |
Carcinogenicity | 0.135 | Eye Corrosion | 0.003 |
Eye Irritation | 0.01 | Respiratory Toxicity | 0.986 |
Environmental Toxicity
Property | Value | Property | Value |
---|---|---|---|
Bioconcentration Factors | 0.678 | IGC50 | 2.631 |
LC50FM | 0.255 | LC50DM | -2.111 |
Tox21 Pathway
Property | Value | Property | Value |
---|---|---|---|
NR-AR | 0.333 | NR-AR-LBD | 0.188 |
NR-AhR | 0.794 | NR-Aromatase | 0.027 |
NR-ER | 0.332 | NR-ER-LBD | 0.271 |
NR-PPAR-gamma | 0.16 | SR-ARE | 0.825 |
SR-ATAD5 | 0.376 | SR-HSE | 0.097 |
SR-MMP | 0.011 | SR-p53 | 0.034 |
Similar covalent drugs
No similar covalent drugs found for this compound.