Compound information
- Natural Products
- ZC2302025
- Molecular Formula
- C25H28N2O2
- Molecular Weight
- 388.215078136 g/mol
- Structure
-
- IUPAC Name
- [4-[(1R,2S)-2-phenylcyclopropanecarbonyl]-1,4-diazepan-1-yl]-[(1R,2S)-2-phenylcyclopropyl]methanone
- InChI
- InChI=1S/C25H28N2O2/c28-24(22-16-20(22)18-8-3-1-4-9-18)26-12-7-13-27(15-14-26)25(29)23-17-21(23)19-10-5-2-6-11-19/h1-6,8-11,20-23H,7,12-17H2/t20-,21-,22-,23-/m1/s1
- InChI Key
- HKGAXHBTPDPOFM-SSGKUCQKSA-N
- SMILES
- O=C([C@@H]1C[C@@H]1c1ccccc1)N1CCCN(C(=O)[C@@H]2C[C@@H]2c2ccccc2)CC1
- Source
- ZINC000006252489
Warheads
- Cyclopropane
-
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 29 | Ring Count | 5 |
| Heteroatom Count | 4 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 40.62 Å2 | LogP | 3.923 |
| LogS | -3.672 | LogD | 3.393 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.172 | Pgp substrate | 0.199 |
| HIA | 0.968 | F20 % | 0.943 |
| F30 % | 0.298 | Caco-2 | -4.983 |
| MDCK | -4.618 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.962 | PPB | 80.169 |
| VD | 2.713 | Fu | 1.365 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.033 | CYP1A2 substrate | 0.533 |
| CYP2A6 substrate | 0.786 | CYP2B6 substrate | 0.69 |
| CYP2C19 inhibitor | 0.309 | CYP2C19 substrate | 0.925 |
| CYP2C8 substrate | 0.663 | CYP2C9 inhibitor | 0.426 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.31 |
| CYP2D6 substrate | 0.941 | CYP2E1 substrate | 0.589 |
| CYP3A4 inhibitor | 0.26 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.479 | CL | 6.006 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.995 | Hepatotoxicity | 0.761 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.936 |
| FDAMDD | 0.972 | Skin Sensitization | 0.01 |
| Carcinogenicity | 0.011 | Eye Corrosion | 0.006 |
| Eye Irritation | 0.236 | Respiratory Toxicity | 0.408 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.7 | IGC50 | 3.205 |
| LC50FM | -4.188 | LC50DM | -0.495 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.5 | NR-AR-LBD | 0.217 |
| NR-AhR | 0.174 | NR-Aromatase | 0.392 |
| NR-ER | 0.396 | NR-ER-LBD | 0.604 |
| NR-PPAR-gamma | 0.197 | SR-ARE | 0.593 |
| SR-ATAD5 | 0.444 | SR-HSE | 0.583 |
| SR-MMP | 0.026 | SR-p53 | 0.28 |
Similar covalent drugs
No similar covalent drugs found for this compound.