Compound information
- Natural Products
- ZC1677183
- Molecular Formula
- C15H20ClN3O4
- Molecular Weight
- 341.1142338 g/mol
- Structure
-
- IUPAC Name
- tert-butyl 4-(4-chloro-2-nitro-phenyl)piperazine-1-carboxylate
- InChI
- InChI=1S/C15H20ClN3O4/c1-15(2,3)23-14(20)18-8-6-17(7-9-18)12-5-4-11(16)10-13(12)19(21)22/h4-5,10H,6-9H2,1-3H3
- InChI Key
- OJIDLANQYRRUCV-UHFFFAOYSA-N
- SMILES
- CC(C)(C)OC(=O)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1
- Source
- ZINC000073870259
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 2 |
| Heteroatom Count | 8 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 75.92 Å2 | LogP | 3.901 |
| LogS | -4.808 | LogD | 3.675 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.968 | Pgp substrate | 0.007 |
| HIA | 0.965 | F20 % | 0.993 |
| F30 % | 0.983 | Caco-2 | -4.516 |
| MDCK | -4.65 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.814 | PPB | 94.001 |
| VD | 1.58 | Fu | 1.18 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.591 | CYP1A2 substrate | 0.675 |
| CYP2A6 substrate | 0.672 | CYP2B6 substrate | 0.738 |
| CYP2C19 inhibitor | 0.945 | CYP2C19 substrate | 0.872 |
| CYP2C8 substrate | 0.681 | CYP2C9 inhibitor | 0.895 |
| CYP2C9 substrate | 0.995 | CYP2D6 inhibitor | 0.164 |
| CYP2D6 substrate | 0.863 | CYP2E1 substrate | 0.959 |
| CYP3A4 inhibitor | 0.19 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.415 | CL | 5.48 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.488 | Hepatotoxicity | 1.0 |
| Mutagenicity | 0.992 | Rat Oral Acute Toxicity | 0.542 |
| FDAMDD | 0.128 | Skin Sensitization | 0.992 |
| Carcinogenicity | 0.924 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.093 | Respiratory Toxicity | 0.617 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.017 | IGC50 | 4.017 |
| LC50FM | 3.917 | LC50DM | 2.738 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.502 | NR-AR-LBD | 0.27 |
| NR-AhR | 0.226 | NR-Aromatase | 0.118 |
| NR-ER | 0.29 | NR-ER-LBD | 0.58 |
| NR-PPAR-gamma | 0.142 | SR-ARE | 0.797 |
| SR-ATAD5 | 0.346 | SR-HSE | 0.167 |
| SR-MMP | 0.073 | SR-p53 | 0.213 |
Similar covalent drugs
No similar covalent drugs found for this compound.