Compound information
- Natural Products
- ZC806885
- Molecular Formula
- C16H18N4O2
- Molecular Weight
- 298.142975816 g/mol
- Structure
-
- IUPAC Name
- N-(6-methoxypyrimidin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide
- InChI
- InChI=1S/C16H18N4O2/c1-22-15-10-14(17-11-18-15)19-16(21)20-8-6-12-4-2-3-5-13(12)7-9-20/h2-5,10-11H,6-9H2,1H3,(H,17,18,19,21)
- InChI Key
- IOYODEQHMARIIQ-UHFFFAOYSA-N
- SMILES
- COc1cc(NC(=O)N2CCc3ccccc3CC2)ncn1
- Source
- ZINC000097084128
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 67.35 Å2 | LogP | 2.684 |
| LogS | -3.359 | LogD | 2.541 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.889 | Pgp substrate | 0.894 |
| HIA | 0.966 | F20 % | 0.985 |
| F30 % | 0.618 | Caco-2 | -4.676 |
| MDCK | -5.042 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.703 | PPB | 98.127 |
| VD | 0.813 | Fu | 1.139 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.829 | CYP1A2 substrate | 0.675 |
| CYP2A6 substrate | 0.391 | CYP2B6 substrate | 0.678 |
| CYP2C19 inhibitor | 0.803 | CYP2C19 substrate | 0.751 |
| CYP2C8 substrate | 0.717 | CYP2C9 inhibitor | 0.067 |
| CYP2C9 substrate | 0.879 | CYP2D6 inhibitor | 0.04 |
| CYP2D6 substrate | 0.909 | CYP2E1 substrate | 0.703 |
| CYP3A4 inhibitor | 0.032 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.639 | CL | 7.87 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.885 | Hepatotoxicity | 0.936 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.275 |
| FDAMDD | 0.467 | Skin Sensitization | 0.188 |
| Carcinogenicity | 0.92 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.57 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.59 | IGC50 | 2.698 |
| LC50FM | -2.764 | LC50DM | -0.508 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.212 | NR-AR-LBD | 0.211 |
| NR-AhR | 0.856 | NR-Aromatase | 0.045 |
| NR-ER | 0.635 | NR-ER-LBD | 0.265 |
| NR-PPAR-gamma | 0.251 | SR-ARE | 0.517 |
| SR-ATAD5 | 0.641 | SR-HSE | 0.071 |
| SR-MMP | 0.031 | SR-p53 | 0.238 |
Similar covalent drugs
No similar covalent drugs found for this compound.