Compound information
- Natural Products
- ZC795302
- Molecular Formula
- C16H18N4O2
- Molecular Weight
- 298.142975816 g/mol
- Structure
-
- IUPAC Name
- N-(6-methoxypyrimidin-4-yl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxamide
- InChI
- InChI=1S/C16H18N4O2/c1-22-15-9-14(17-11-18-15)19-16(21)20-8-4-7-12-5-2-3-6-13(12)10-20/h2-3,5-6,9,11H,4,7-8,10H2,1H3,(H,17,18,19,21)
- InChI Key
- WAPKYUPQRANMMD-UHFFFAOYSA-N
- SMILES
- COc1cc(NC(=O)N2CCCc3ccccc3C2)ncn1
- Source
- ZINC000096501638
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 | 2.835 |
| LogS | -3.494 | LogD | 2.712 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.141 | Pgp substrate | 0.089 |
| HIA | 0.967 | F20 % | 0.993 |
| F30 % | 0.934 | Caco-2 | -4.579 |
| MDCK | -4.993 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.911 | PPB | 94.468 |
| VD | 0.893 | Fu | 1.08 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.616 | CYP1A2 substrate | 0.779 |
| CYP2A6 substrate | 0.606 | CYP2B6 substrate | 0.749 |
| CYP2C19 inhibitor | 0.893 | CYP2C19 substrate | 0.839 |
| CYP2C8 substrate | 0.74 | CYP2C9 inhibitor | 0.213 |
| CYP2C9 substrate | 0.992 | CYP2D6 inhibitor | 0.058 |
| CYP2D6 substrate | 0.979 | CYP2E1 substrate | 0.68 |
| CYP3A4 inhibitor | 0.101 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.82 | CL | 8.216 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.76 | Hepatotoxicity | 0.965 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.028 |
| FDAMDD | 0.264 | Skin Sensitization | 0.083 |
| Carcinogenicity | 0.181 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.568 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.708 | IGC50 | 2.363 |
| LC50FM | 1.998 | LC50DM | 3.39 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.249 | NR-AR-LBD | 0.203 |
| NR-AhR | 0.885 | NR-Aromatase | 0.093 |
| NR-ER | 0.616 | NR-ER-LBD | 0.256 |
| NR-PPAR-gamma | 0.26 | SR-ARE | 0.666 |
| SR-ATAD5 | 0.627 | SR-HSE | 0.075 |
| SR-MMP | 0.114 | SR-p53 | 0.193 |
Similar covalent drugs
No similar covalent drugs found for this compound.