Compound information
- Natural Products
- ZC1702471
- Molecular Formula
- C19H23N3O3
- Molecular Weight
- 341.173941596 g/mol
- Structure
-
- IUPAC Name
- N-(3-methoxyphenyl)-4-(4-methoxyphenyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C19H23N3O3/c1-24-17-8-6-16(7-9-17)21-10-12-22(13-11-21)19(23)20-15-4-3-5-18(14-15)25-2/h3-9,14H,10-13H2,1-2H3,(H,20,23)
- InChI Key
- XIWNSRUQQMCGDV-UHFFFAOYSA-N
- SMILES
- COc1ccc(N2CCN(C(=O)Nc3cccc(OC)c3)CC2)cc1
- Source
- ZINC000055168197
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
Property | Value | Property | Value |
---|---|---|---|
Heavy Atom Count | 25 | Ring Count | 3 |
Heteroatom Count | 6 | Rotatable Bond Count | 4 |
Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
Topological Polar Surface Area | 54.04 Å2 | LogP | 3.297 |
LogS | -4.501 | LogD | 3.28 |
Absorption
Property | Value | Property | Value |
---|---|---|---|
Pgp inhibitor | 0.759 | Pgp substrate | 0.28 |
HIA | 0.959 | F20 % | 0.994 |
F30 % | 0.742 | Caco-2 | -4.93 |
MDCK | -4.895 |
Distribution
Property | Value | Property | Value |
---|---|---|---|
BBB Penetration | 0.098 | PPB | 94.408 |
VD | 1.127 | Fu | 1.537 |
Metabolism
Property | Value | Property | Value |
---|---|---|---|
CYP1A2 inhibitor | 0.328 | CYP1A2 substrate | 0.762 |
CYP2A6 substrate | 0.397 | CYP2B6 substrate | 0.65 |
CYP2C19 inhibitor | 0.703 | CYP2C19 substrate | 0.885 |
CYP2C8 substrate | 0.79 | CYP2C9 inhibitor | 0.588 |
CYP2C9 substrate | 0.75 | CYP2D6 inhibitor | 0.457 |
CYP2D6 substrate | 0.988 | CYP2E1 substrate | 0.949 |
CYP3A4 inhibitor | 0.851 | CYP3A4 substrate | 0.915 |
Excretion
Property | Value | Property | Value |
---|---|---|---|
T1/2 | 0.818 | CL | 8.74 |
Toxicity
Property | Value | Property | Value |
---|---|---|---|
hERG Blockers | 0.93 | Hepatotoxicity | 0.963 |
Mutagenicity | 0.034 | Rat Oral Acute Toxicity | 0.381 |
FDAMDD | 0.625 | Skin Sensitization | 0.999 |
Carcinogenicity | 0.968 | Eye Corrosion | 0.003 |
Eye Irritation | 0.01 | Respiratory Toxicity | 0.832 |
Environmental Toxicity
Property | Value | Property | Value |
---|---|---|---|
Bioconcentration Factors | 0.357 | IGC50 | 3.878 |
LC50FM | -1.194 | LC50DM | -5.06 |
Tox21 Pathway
Property | Value | Property | Value |
---|---|---|---|
NR-AR | 0.606 | NR-AR-LBD | 0.215 |
NR-AhR | 0.817 | NR-Aromatase | 0.039 |
NR-ER | 0.747 | NR-ER-LBD | 0.406 |
NR-PPAR-gamma | 0.243 | SR-ARE | 0.895 |
SR-ATAD5 | 0.788 | SR-HSE | 0.091 |
SR-MMP | 0.236 | SR-p53 | 0.573 |
Similar covalent drugs
No similar covalent drugs found for this compound.