Compound information
- Natural Products
- ZC284488
- Molecular Formula
- C15H20N2O
- Molecular Weight
- 244.15756326 g/mol
- Structure
-
- IUPAC Name
- N-[[(3S)-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-/m0/s1
- InChI Key
- KAUQTQMZWMHEHM-LBPRGKRZSA-N
- SMILES
- O=C(NC[C@@H]1CCN(C2CC2)C1)c1ccccc1
- Source
- ZINC000069452621
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 | 1.894 |
| LogS | -2.678 | LogD | 1.961 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.118 | Pgp substrate | 0.543 |
| HIA | 0.97 | F20 % | 0.993 |
| F30 % | 0.847 | Caco-2 | -4.927 |
| MDCK | -5.305 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.99 | PPB | 49.849 |
| VD | 2.984 | Fu | 0.195 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.277 | CYP1A2 substrate | 0.528 |
| CYP2A6 substrate | 0.766 | CYP2B6 substrate | 0.811 |
| CYP2C19 inhibitor | 0.054 | CYP2C19 substrate | 0.79 |
| CYP2C8 substrate | 0.47 | CYP2C9 inhibitor | 0.007 |
| CYP2C9 substrate | 0.939 | CYP2D6 inhibitor | 0.985 |
| CYP2D6 substrate | 0.992 | CYP2E1 substrate | 0.271 |
| CYP3A4 inhibitor | 0.005 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.359 | CL | 5.232 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.067 | Hepatotoxicity | 0.336 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.151 |
| FDAMDD | 0.494 | Skin Sensitization | 0.488 |
| Carcinogenicity | 0.02 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.896 | Respiratory Toxicity | 0.772 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.249 | IGC50 | 2.679 |
| LC50FM | -0.778 | LC50DM | -2.011 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.282 | NR-AR-LBD | 0.197 |
| NR-AhR | 0.003 | NR-Aromatase | 0.018 |
| NR-ER | 0.306 | NR-ER-LBD | 0.328 |
| NR-PPAR-gamma | 0.157 | SR-ARE | 0.056 |
| SR-ATAD5 | 0.424 | SR-HSE | 0.106 |
| SR-MMP | 0.01 | SR-p53 | 0.025 |
Similar covalent drugs
No similar covalent drugs found for this compound.