Compound information
- Natural Products
- ZC645579
- Molecular Formula
- C15H21N3O
- Molecular Weight
- 259.168462292 g/mol
- Structure
-
- IUPAC Name
- 1-[(3S)-1-benzylpyrrolidin-3-yl]-3-cyclopropyl-urea
- InChI
- InChI=1S/C15H21N3O/c19-15(16-13-6-7-13)17-14-8-9-18(11-14)10-12-4-2-1-3-5-12/h1-5,13-14H,6-11H2,(H2,16,17,19)/t14-/m0/s1
- InChI Key
- RGKKWTRIISGXSC-AWEZNQCLSA-N
- SMILES
- O=C(NC1CC1)N[C@H]1CCN(Cc2ccccc2)C1
- Source
- ZINC000048487244
Warheads
- Urea carbonyl
-
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 3 |
| Heteroatom Count | 4 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 44.37 Å2 | LogP | 1.731 |
| LogS | -2.573 | LogD | 1.611 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.021 | Pgp substrate | 0.998 |
| HIA | 0.681 | F20 % | 0.947 |
| F30 % | 0.359 | Caco-2 | -5.497 |
| MDCK | -4.882 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.991 | PPB | 76.337 |
| VD | 2.166 | Fu | 0.325 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.0 | CYP1A2 substrate | 0.645 |
| CYP2A6 substrate | 0.856 | CYP2B6 substrate | 0.833 |
| CYP2C19 inhibitor | 0.453 | CYP2C19 substrate | 0.844 |
| CYP2C8 substrate | 0.566 | CYP2C9 inhibitor | 0.203 |
| CYP2C9 substrate | 0.943 | CYP2D6 inhibitor | 0.828 |
| CYP2D6 substrate | 0.997 | CYP2E1 substrate | 0.145 |
| CYP3A4 inhibitor | 0.045 | CYP3A4 substrate | 0.994 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.328 | CL | 11.46 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.137 | Hepatotoxicity | 0.564 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.477 |
| FDAMDD | 0.376 | Skin Sensitization | 0.583 |
| Carcinogenicity | 0.012 | Eye Corrosion | 0.018 |
| Eye Irritation | 0.508 | Respiratory Toxicity | 0.899 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.415 | IGC50 | 2.706 |
| LC50FM | 1.468 | LC50DM | -2.982 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.375 | NR-AR-LBD | 0.24 |
| NR-AhR | 0.005 | NR-Aromatase | 0.019 |
| NR-ER | 0.319 | NR-ER-LBD | 0.316 |
| NR-PPAR-gamma | 0.211 | SR-ARE | 0.064 |
| SR-ATAD5 | 0.313 | SR-HSE | 0.09 |
| SR-MMP | 0.007 | SR-p53 | 0.024 |
Similar covalent drugs
No similar covalent drugs found for this compound.