Compound information
- Natural Products
- ZC1277314
- Molecular Formula
- C17H24N2O3
- Molecular Weight
- 304.178692628 g/mol
- Structure
-
- IUPAC Name
- tert-butyl N-[2-[4-[(prop-2-enoylamino)methyl]phenyl]ethyl]carbamate
- InChI
- InChI=1S/C17H24N2O3/c1-5-15(20)19-12-14-8-6-13(7-9-14)10-11-18-16(21)22-17(2,3)4/h5-9H,1,10-12H2,2-4H3,(H,18,21)(H,19,20)
- InChI Key
- IOFCCABSNSJBLX-UHFFFAOYSA-N
- SMILES
- C=CC(=O)NCc1ccc(CCNC(=O)OC(C)(C)C)cc1
- Source
- ZINC001262555783
Warheads
- Acrylamide
-
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 67.43 Å2 | LogP | 2.66 |
| LogS | -3.575 | LogD | 3.105 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.948 | Pgp substrate | 0.974 |
| HIA | 0.959 | F20 % | 0.967 |
| F30 % | 0.006 | Caco-2 | -4.69 |
| MDCK | -4.651 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.982 | PPB | 95.387 |
| VD | 0.827 | Fu | 1.015 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.726 | CYP1A2 substrate | 0.547 |
| CYP2A6 substrate | 0.28 | CYP2B6 substrate | 0.478 |
| CYP2C19 inhibitor | 0.912 | CYP2C19 substrate | 0.764 |
| CYP2C8 substrate | 0.628 | CYP2C9 inhibitor | 0.305 |
| CYP2C9 substrate | 0.042 | CYP2D6 inhibitor | 0.146 |
| CYP2D6 substrate | 0.799 | CYP2E1 substrate | 0.308 |
| CYP3A4 inhibitor | 0.122 | CYP3A4 substrate | 0.946 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.603 | CL | 7.346 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.056 | Hepatotoxicity | 0.594 |
| Mutagenicity | 0.03 | Rat Oral Acute Toxicity | 0.047 |
| FDAMDD | 0.316 | Skin Sensitization | 0.976 |
| Carcinogenicity | 0.374 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.048 | Respiratory Toxicity | 0.002 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.296 | IGC50 | 3.624 |
| LC50FM | 3.795 | LC50DM | 4.623 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.085 | NR-AR-LBD | 0.249 |
| NR-AhR | 0.009 | NR-Aromatase | 0.04 |
| NR-ER | 0.248 | NR-ER-LBD | 0.285 |
| NR-PPAR-gamma | 0.374 | SR-ARE | 0.41 |
| SR-ATAD5 | 0.408 | SR-HSE | 0.148 |
| SR-MMP | 0.016 | SR-p53 | 0.014 |
Similar covalent drugs
No similar covalent drugs found for this compound.