Compound information
- Natural Products
- ZC1909801
- Molecular Formula
- C18H27N3O3
- Molecular Weight
- 333.205241724 g/mol
- Structure
-
- IUPAC Name
- tert-butyl 4-[(3,4-dimethylphenyl)carbamoyl]piperazine-1-carboxylate
- InChI
- InChI=1S/C18H27N3O3/c1-13-6-7-15(12-14(13)2)19-16(22)20-8-10-21(11-9-20)17(23)24-18(3,4)5/h6-7,12H,8-11H2,1-5H3,(H,19,22)
- InChI Key
- UETQSUXEUDIAIC-UHFFFAOYSA-N
- SMILES
- Cc1ccc(NC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1C
- Source
- ZINC000094992618
Warheads
- Urea carbonyl
-
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 61.88 Å2 | LogP | 3.457 |
| LogS | -4.155 | LogD | 3.63 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.96 | Pgp substrate | 0.752 |
| HIA | 0.962 | F20 % | 0.934 |
| F30 % | 0.92 | Caco-2 | -4.751 |
| MDCK | -5.123 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.219 | PPB | 93.651 |
| VD | 1.117 | Fu | 0.988 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.007 | CYP1A2 substrate | 0.677 |
| CYP2A6 substrate | 0.651 | CYP2B6 substrate | 0.678 |
| CYP2C19 inhibitor | 0.738 | CYP2C19 substrate | 0.812 |
| CYP2C8 substrate | 0.695 | CYP2C9 inhibitor | 0.4 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.275 |
| CYP2D6 substrate | 0.902 | CYP2E1 substrate | 0.977 |
| CYP3A4 inhibitor | 0.045 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.754 | CL | 5.224 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.059 | Hepatotoxicity | 0.944 |
| Mutagenicity | 0.015 | Rat Oral Acute Toxicity | 0.059 |
| FDAMDD | 0.28 | Skin Sensitization | 0.098 |
| Carcinogenicity | 0.994 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.003 | Respiratory Toxicity | 0.058 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.297 | IGC50 | 3.218 |
| LC50FM | 2.79 | LC50DM | -0.485 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.506 | NR-AR-LBD | 0.239 |
| NR-AhR | 0.748 | NR-Aromatase | 0.052 |
| NR-ER | 0.301 | NR-ER-LBD | 0.376 |
| NR-PPAR-gamma | 0.169 | SR-ARE | 0.803 |
| SR-ATAD5 | 0.301 | SR-HSE | 0.103 |
| SR-MMP | 0.028 | SR-p53 | 0.051 |
Similar covalent drugs
No similar covalent drugs found for this compound.