Compound information
- Natural Products
- ZC112518
- Molecular Formula
- C15H22N2O4
- Molecular Weight
- 294.157957184 g/mol
- Structure
-
- IUPAC Name
- 2,8,14-trioxa-5,11-diazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-17-carbaldehyde
- InChI
- InChI=1S/C15H22N2O4/c18-12-13-1-2-14-15(11-13)21-10-6-17-4-8-19-7-3-16-5-9-20-14/h1-2,11-12,16-17H,3-10H2
- InChI Key
- CCVOLUDTWQCXKV-UHFFFAOYSA-N
- SMILES
- O=Cc1ccc2c(c1)OCCNCCOCCNCCO2
- Source
- ZINC000584905809
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 68.82 Å2 | LogP | 0.152 |
| LogS | -0.364 | LogD | 0.641 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.026 | Pgp substrate | 0.997 |
| HIA | 0.959 | F20 % | 0.962 |
| F30 % | 0.01 | Caco-2 | -4.831 |
| MDCK | -5.517 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.029 | PPB | 30.316 |
| VD | 1.43 | Fu | 0.182 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.101 | CYP1A2 substrate | 0.446 |
| CYP2A6 substrate | 0.641 | CYP2B6 substrate | 0.677 |
| CYP2C19 inhibitor | 0.063 | CYP2C19 substrate | 0.568 |
| CYP2C8 substrate | 0.518 | CYP2C9 inhibitor | 0.016 |
| CYP2C9 substrate | 0.011 | CYP2D6 inhibitor | 0.664 |
| CYP2D6 substrate | 0.971 | CYP2E1 substrate | 0.236 |
| CYP3A4 inhibitor | 0.016 | CYP3A4 substrate | 0.473 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.653 | CL | 4.235 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.52 | Hepatotoxicity | 0.337 |
| Mutagenicity | 0.01 | Rat Oral Acute Toxicity | 0.007 |
| FDAMDD | 0.09 | Skin Sensitization | 0.595 |
| Carcinogenicity | 0.001 | Eye Corrosion | 0.028 |
| Eye Irritation | 0.192 | Respiratory Toxicity | 0.588 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.07 | IGC50 | 2.451 |
| LC50FM | 3.563 | LC50DM | 2.084 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.371 | NR-AR-LBD | 0.223 |
| NR-AhR | 0.003 | NR-Aromatase | 0.04 |
| NR-ER | 0.196 | NR-ER-LBD | 0.347 |
| NR-PPAR-gamma | 0.137 | SR-ARE | 0.139 |
| SR-ATAD5 | 0.414 | SR-HSE | 0.113 |
| SR-MMP | 0.012 | SR-p53 | 0.025 |
Similar covalent drugs
No similar covalent drugs found for this compound.