Compound information
- Natural Products
- ZC1051665
- Molecular Formula
- C20H29N3O3S
- Molecular Weight
- 391.192962788 g/mol
- Structure
-
- IUPAC Name
- [(1R,2R)-2-phenylcyclopropyl]-[4-(1-piperidylsulfonyl)-1,4-diazepan-1-yl]methanone
- InChI
- InChI=1S/C20H29N3O3S/c24-20(19-16-18(19)17-8-3-1-4-9-17)21-10-7-13-23(15-14-21)27(25,26)22-11-5-2-6-12-22/h1,3-4,8-9,18-19H,2,5-7,10-16H2/t18-,19+/m0/s1
- InChI Key
- QBISRYODIAWJOG-RBUKOAKNSA-N
- SMILES
- O=C([C@@H]1C[C@H]1c1ccccc1)N1CCCN(S(=O)(=O)N2CCCCC2)CC1
- Source
- ZINC000952964387
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 4 |
| Heteroatom Count | 7 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 60.93 Å2 | LogP | 2.652 |
| LogS | -2.632 | LogD | 2.864 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.009 | Pgp substrate | 0.997 |
| HIA | 0.964 | F20 % | 0.776 |
| F30 % | 0.381 | Caco-2 | -4.67 |
| MDCK | -4.74 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.999 | PPB | 84.518 |
| VD | 1.086 | Fu | 0.503 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.01 | CYP1A2 substrate | 0.459 |
| CYP2A6 substrate | 0.725 | CYP2B6 substrate | 0.73 |
| CYP2C19 inhibitor | 0.24 | CYP2C19 substrate | 0.731 |
| CYP2C8 substrate | 0.506 | CYP2C9 inhibitor | 0.04 |
| CYP2C9 substrate | 0.995 | CYP2D6 inhibitor | 0.038 |
| CYP2D6 substrate | 0.449 | CYP2E1 substrate | 0.386 |
| CYP3A4 inhibitor | 0.56 | CYP3A4 substrate | 0.991 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.701 | CL | 10.061 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.013 | Hepatotoxicity | 0.916 |
| Mutagenicity | 0.818 | Rat Oral Acute Toxicity | 0.664 |
| FDAMDD | 0.835 | Skin Sensitization | 0.894 |
| Carcinogenicity | 0.053 | Eye Corrosion | 0.008 |
| Eye Irritation | 0.403 | Respiratory Toxicity | 0.843 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.55 | IGC50 | 2.646 |
| LC50FM | -4.98 | LC50DM | -1.866 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.089 | NR-AR-LBD | 0.501 |
| NR-AhR | 0.057 | NR-Aromatase | 0.282 |
| NR-ER | 0.183 | NR-ER-LBD | 0.459 |
| NR-PPAR-gamma | 0.077 | SR-ARE | 0.571 |
| SR-ATAD5 | 0.39 | SR-HSE | 0.902 |
| SR-MMP | 0.075 | SR-p53 | 0.302 |
Similar covalent drugs
No similar covalent drugs found for this compound.