Compound information
- Natural Products
- ZC280027
- Molecular Formula
- C15H20N2O
- Molecular Weight
- 244.15756326 g/mol
- Structure
-
- IUPAC Name
- N-[[(3R)-1-cyclopropylpyrrolidin-3-yl]methyl]benzamide
- InChI
- InChI=1S/C15H20N2O/c18-15(13-4-2-1-3-5-13)16-10-12-8-9-17(11-12)14-6-7-14/h1-5,12,14H,6-11H2,(H,16,18)/t12-/m1/s1
- InChI Key
- KAUQTQMZWMHEHM-GFCCVEGCSA-N
- SMILES
- O=C(NC[C@H]1CCN(C2CC2)C1)c1ccccc1
- Source
- ZINC000069452622
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 3 |
| Heteroatom Count | 3 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 32.34 Å2 | LogP | 2.056 |
| LogS | -2.715 | LogD | 1.69 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.171 | Pgp substrate | 0.843 |
| HIA | 0.969 | F20 % | 0.993 |
| F30 % | 0.834 | Caco-2 | -4.949 |
| MDCK | -5.257 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.76 | PPB | 47.921 |
| VD | 3.211 | Fu | 0.249 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.304 | CYP1A2 substrate | 0.519 |
| CYP2A6 substrate | 0.625 | CYP2B6 substrate | 0.726 |
| CYP2C19 inhibitor | 0.106 | CYP2C19 substrate | 0.656 |
| CYP2C8 substrate | 0.395 | CYP2C9 inhibitor | 0.016 |
| CYP2C9 substrate | 0.592 | CYP2D6 inhibitor | 0.955 |
| CYP2D6 substrate | 0.98 | CYP2E1 substrate | 0.207 |
| CYP3A4 inhibitor | 0.004 | CYP3A4 substrate | 0.942 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.344 | CL | 5.218 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.105 | Hepatotoxicity | 0.24 |
| Mutagenicity | 0.007 | Rat Oral Acute Toxicity | 0.156 |
| FDAMDD | 0.467 | Skin Sensitization | 0.446 |
| Carcinogenicity | 0.009 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.886 | Respiratory Toxicity | 0.647 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.33 | IGC50 | 2.66 |
| LC50FM | 1.674 | LC50DM | -0.394 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.368 | NR-AR-LBD | 0.21 |
| NR-AhR | 0.005 | NR-Aromatase | 0.014 |
| NR-ER | 0.327 | NR-ER-LBD | 0.328 |
| NR-PPAR-gamma | 0.14 | SR-ARE | 0.044 |
| SR-ATAD5 | 0.414 | SR-HSE | 0.107 |
| SR-MMP | 0.01 | SR-p53 | 0.062 |
Similar covalent drugs
No similar covalent drugs found for this compound.