Compound information
- Natural Products
- ZC1071370
- Molecular Formula
- C14H19N3O
- Molecular Weight
- 245.152812228 g/mol
- Structure
-
- IUPAC Name
- (3S)-3-cyclobutyl-N-(3-pyridyl)pyrrolidine-1-carboxamide
- InChI
- InChI=1S/C14H19N3O/c18-14(16-13-5-2-7-15-9-13)17-8-6-12(10-17)11-3-1-4-11/h2,5,7,9,11-12H,1,3-4,6,8,10H2,(H,16,18)/t12-/m1/s1
- InChI Key
- UBWKEFSKVSDUDS-GFCCVEGCSA-N
- SMILES
- O=C(Nc1cccnc1)N1CC[C@@H](C2CCC2)C1
- Source
- ZINC000666333357
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 3 |
| Heteroatom Count | 4 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 45.23 Å2 | LogP | 2.617 |
| LogS | -1.92 | LogD | 2.082 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.082 | Pgp substrate | 0.051 |
| HIA | 0.967 | F20 % | 0.994 |
| F30 % | 0.87 | Caco-2 | -4.759 |
| MDCK | -5.273 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.557 | PPB | 67.487 |
| VD | 0.852 | Fu | 0.748 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.016 | CYP1A2 substrate | 0.508 |
| CYP2A6 substrate | 0.723 | CYP2B6 substrate | 0.667 |
| CYP2C19 inhibitor | 0.274 | CYP2C19 substrate | 0.78 |
| CYP2C8 substrate | 0.534 | CYP2C9 inhibitor | 0.158 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.016 |
| CYP2D6 substrate | 0.919 | CYP2E1 substrate | 0.629 |
| CYP3A4 inhibitor | 0.219 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.818 | CL | 11.084 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.436 | Hepatotoxicity | 0.9 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.208 |
| FDAMDD | 0.603 | Skin Sensitization | 0.933 |
| Carcinogenicity | 0.158 | Eye Corrosion | 0.018 |
| Eye Irritation | 0.471 | Respiratory Toxicity | 0.407 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.226 | IGC50 | 2.049 |
| LC50FM | -0.172 | LC50DM | -1.199 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.207 | NR-AR-LBD | 0.179 |
| NR-AhR | 0.548 | NR-Aromatase | 0.49 |
| NR-ER | 0.36 | NR-ER-LBD | 0.451 |
| NR-PPAR-gamma | 0.318 | SR-ARE | 0.354 |
| SR-ATAD5 | 0.539 | SR-HSE | 0.483 |
| SR-MMP | 0.739 | SR-p53 | 0.231 |
Similar covalent drugs
No similar covalent drugs found for this compound.