Compound information
- Natural Products
- ZC1532905
- Molecular Formula
- C19H21ClN4O3
- Molecular Weight
- 388.130218212 g/mol
- Structure
-
- IUPAC Name
- N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-(3-pyridylmethyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C19H21ClN4O3/c20-15-10-17-18(27-9-8-26-17)11-16(15)22-19(25)24-6-4-23(5-7-24)13-14-2-1-3-21-12-14/h1-3,10-12H,4-9,13H2,(H,22,25)
- InChI Key
- BKWHPKKFLQSVCR-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cc2c(cc1Cl)OCCO2)N1CCN(Cc2cccnc2)CC1
- Source
- ZINC000043903227
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 4 |
| Heteroatom Count | 8 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 66.93 Å2 | LogP | 1.989 |
| LogS | -3.264 | LogD | 2.496 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.052 | Pgp substrate | 0.445 |
| HIA | 0.943 | F20 % | 0.121 |
| F30 % | 0.04 | Caco-2 | -4.601 |
| MDCK | -4.895 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.517 | PPB | 86.496 |
| VD | 2.013 | Fu | 0.792 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.831 | CYP1A2 substrate | 0.728 |
| CYP2A6 substrate | 0.531 | CYP2B6 substrate | 0.661 |
| CYP2C19 inhibitor | 0.678 | CYP2C19 substrate | 0.688 |
| CYP2C8 substrate | 0.768 | CYP2C9 inhibitor | 0.898 |
| CYP2C9 substrate | 0.814 | CYP2D6 inhibitor | 0.783 |
| CYP2D6 substrate | 0.982 | CYP2E1 substrate | 0.504 |
| CYP3A4 inhibitor | 0.725 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.371 | CL | 11.685 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.439 | Hepatotoxicity | 0.565 |
| Mutagenicity | 0.009 | Rat Oral Acute Toxicity | 0.573 |
| FDAMDD | 0.277 | Skin Sensitization | 0.602 |
| Carcinogenicity | 0.168 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.171 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.541 | IGC50 | 2.752 |
| LC50FM | -2.524 | LC50DM | -2.94 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.4 | NR-AR-LBD | 0.291 |
| NR-AhR | 0.804 | NR-Aromatase | 0.029 |
| NR-ER | 0.381 | NR-ER-LBD | 0.339 |
| NR-PPAR-gamma | 0.169 | SR-ARE | 0.889 |
| SR-ATAD5 | 0.492 | SR-HSE | 0.662 |
| SR-MMP | 0.031 | SR-p53 | 0.351 |
Similar covalent drugs
No similar covalent drugs found for this compound.