Compound information
- Natural Products
- ZC2256284
- Molecular Formula
- C22H29N3O2
- Molecular Weight
- 367.225977168 g/mol
- Structure
-
- IUPAC Name
- 4-(adamantane-1-carbonyl)-N-phenyl-piperazine-1-carboxamide
- InChI
- InChI=1S/C22H29N3O2/c26-20(22-13-16-10-17(14-22)12-18(11-16)15-22)24-6-8-25(9-7-24)21(27)23-19-4-2-1-3-5-19/h1-5,16-18H,6-15H2,(H,23,27)
- InChI Key
- VJMGJTXOLOJCNI-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1
- Source
- ZINC000012687963
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 6 |
| Heteroatom Count | 5 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 52.65 Å2 | LogP | 3.413 |
| LogS | -3.73 | LogD | 3.794 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.051 | Pgp substrate | 0.749 |
| HIA | 0.982 | F20 % | 0.991 |
| F30 % | 0.305 | Caco-2 | -4.472 |
| MDCK | -4.716 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.487 | PPB | 91.817 |
| VD | 1.452 | Fu | 1.285 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.011 | CYP1A2 substrate | 0.537 |
| CYP2A6 substrate | 0.421 | CYP2B6 substrate | 0.711 |
| CYP2C19 inhibitor | 0.938 | CYP2C19 substrate | 0.641 |
| CYP2C8 substrate | 0.529 | CYP2C9 inhibitor | 0.782 |
| CYP2C9 substrate | 0.016 | CYP2D6 inhibitor | 0.017 |
| CYP2D6 substrate | 0.483 | CYP2E1 substrate | 0.142 |
| CYP3A4 inhibitor | 0.026 | CYP3A4 substrate | 0.976 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.162 | CL | 3.248 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.362 | Hepatotoxicity | 0.193 |
| Mutagenicity | 0.03 | Rat Oral Acute Toxicity | 0.845 |
| FDAMDD | 0.56 | Skin Sensitization | 0.612 |
| Carcinogenicity | 0.278 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.004 | Respiratory Toxicity | 0.935 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.369 | IGC50 | 3.713 |
| LC50FM | -6.337 | LC50DM | -2.95 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.359 | NR-AR-LBD | 0.196 |
| NR-AhR | 0.307 | NR-Aromatase | 0.031 |
| NR-ER | 0.352 | NR-ER-LBD | 0.382 |
| NR-PPAR-gamma | 0.268 | SR-ARE | 0.825 |
| SR-ATAD5 | 0.365 | SR-HSE | 0.462 |
| SR-MMP | 0.039 | SR-p53 | 0.264 |
Similar covalent drugs
No similar covalent drugs found for this compound.