Compound information
- Natural Products
- ZC1644158
- Molecular Formula
- C20H26N4O3S
- Molecular Weight
- 402.172561692 g/mol
- Structure
-
- IUPAC Name
- benzyl N-[(1S)-2-methyl-1-(4-thiazol-2-ylpiperazine-1-carbonyl)propyl]carbamate
- InChI
- InChI=1S/C20H26N4O3S/c1-15(2)17(22-20(26)27-14-16-6-4-3-5-7-16)18(25)23-9-11-24(12-10-23)19-21-8-13-28-19/h3-8,13,15,17H,9-12,14H2,1-2H3,(H,22,26)/t17-/m0/s1
- InChI Key
- XFPDCRHSQYJQSM-KRWDZBQOSA-N
- SMILES
- CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(c2nccs2)CC1
- Source
- ZINC000010670327
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 74.77 Å2 | LogP | 3.169 |
| LogS | -3.512 | LogD | 3.516 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.083 | Pgp substrate | 0.095 |
| HIA | 0.964 | F20 % | 0.995 |
| F30 % | 0.907 | Caco-2 | -4.579 |
| MDCK | -4.544 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.01 | PPB | 98.452 |
| VD | 0.532 | Fu | 1.724 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.176 | CYP1A2 substrate | 0.708 |
| CYP2A6 substrate | 0.583 | CYP2B6 substrate | 0.704 |
| CYP2C19 inhibitor | 0.493 | CYP2C19 substrate | 0.934 |
| CYP2C8 substrate | 0.815 | CYP2C9 inhibitor | 0.968 |
| CYP2C9 substrate | 0.985 | CYP2D6 inhibitor | 0.087 |
| CYP2D6 substrate | 0.903 | CYP2E1 substrate | 0.178 |
| CYP3A4 inhibitor | 0.148 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.602 | CL | 4.78 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.06 | Hepatotoxicity | 0.67 |
| Mutagenicity | 0.496 | Rat Oral Acute Toxicity | 0.513 |
| FDAMDD | 0.354 | Skin Sensitization | 0.432 |
| Carcinogenicity | 0.659 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.541 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.154 | IGC50 | 2.643 |
| LC50FM | 2.752 | LC50DM | -0.025 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.29 | NR-AR-LBD | 0.146 |
| NR-AhR | 0.011 | NR-Aromatase | 0.023 |
| NR-ER | 0.399 | NR-ER-LBD | 0.338 |
| NR-PPAR-gamma | 0.169 | SR-ARE | 0.748 |
| SR-ATAD5 | 0.647 | SR-HSE | 0.238 |
| SR-MMP | 0.021 | SR-p53 | 0.027 |
Similar covalent drugs
No similar covalent drugs found for this compound.