Compound information
- Natural Products
- ZC1713135
- Molecular Formula
- C19H24N2O2
- Molecular Weight
- 312.183778008 g/mol
- Structure
-
- IUPAC Name
- N,N-di(cyclobutyl)-4-[(prop-2-enoylamino)methyl]benzamide
- InChI
- InChI=1S/C19H24N2O2/c1-2-18(22)20-13-14-9-11-15(12-10-14)19(23)21(16-5-3-6-16)17-7-4-8-17/h2,9-12,16-17H,1,3-8,13H2,(H,20,22)
- InChI Key
- RAULXJQJEPLCEW-UHFFFAOYSA-N
- SMILES
- C=CC(=O)NCc1ccc(C(=O)N(C2CCC2)C2CCC2)cc1
- Source
- ZINC000293938622
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 3 |
| Heteroatom Count | 4 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 49.41 Å2 | LogP | 2.843 |
| LogS | -4.11 | LogD | 2.879 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.107 | Pgp substrate | 0.992 |
| HIA | 0.958 | F20 % | 0.97 |
| F30 % | 0.106 | Caco-2 | -4.609 |
| MDCK | -4.679 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.913 | PPB | 75.168 |
| VD | 1.037 | Fu | 1.435 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.009 | CYP1A2 substrate | 0.36 |
| CYP2A6 substrate | 0.242 | CYP2B6 substrate | 0.612 |
| CYP2C19 inhibitor | 0.742 | CYP2C19 substrate | 0.714 |
| CYP2C8 substrate | 0.554 | CYP2C9 inhibitor | 0.304 |
| CYP2C9 substrate | 0.058 | CYP2D6 inhibitor | 0.018 |
| CYP2D6 substrate | 0.436 | CYP2E1 substrate | 0.16 |
| CYP3A4 inhibitor | 0.566 | CYP3A4 substrate | 0.772 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.368 | CL | 2.446 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.078 | Hepatotoxicity | 0.458 |
| Mutagenicity | 0.01 | Rat Oral Acute Toxicity | 0.066 |
| FDAMDD | 0.444 | Skin Sensitization | 0.97 |
| Carcinogenicity | 0.139 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.84 | Respiratory Toxicity | 0.009 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.435 | IGC50 | 3.431 |
| LC50FM | -4.666 | LC50DM | 3.32 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.308 | NR-AR-LBD | 0.224 |
| NR-AhR | 0.005 | NR-Aromatase | 0.042 |
| NR-ER | 0.302 | NR-ER-LBD | 0.437 |
| NR-PPAR-gamma | 0.665 | SR-ARE | 0.752 |
| SR-ATAD5 | 0.395 | SR-HSE | 0.429 |
| SR-MMP | 0.111 | SR-p53 | 0.078 |
Similar covalent drugs
No similar covalent drugs found for this compound.