Compound information
- Natural Products
- ZC1071011
- Molecular Formula
- C14H19N3O
- Molecular Weight
- 245.152812228 g/mol
- Structure
-
- IUPAC Name
- (3R)-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-/m0/s1
- InChI Key
- UBWKEFSKVSDUDS-LBPRGKRZSA-N
- SMILES
- O=C(Nc1cccnc1)N1CC[C@H](C2CCC2)C1
- Source
- ZINC000666333358
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 | 2.759 |
| LogS | -1.873 | LogD | 1.999 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.091 | Pgp substrate | 0.042 |
| HIA | 0.969 | F20 % | 0.994 |
| F30 % | 0.926 | Caco-2 | -4.773 |
| MDCK | -5.295 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.933 | PPB | 49.864 |
| VD | 1.218 | Fu | 0.502 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.036 | CYP1A2 substrate | 0.506 |
| CYP2A6 substrate | 0.691 | CYP2B6 substrate | 0.645 |
| CYP2C19 inhibitor | 0.24 | CYP2C19 substrate | 0.6 |
| CYP2C8 substrate | 0.519 | CYP2C9 inhibitor | 0.053 |
| CYP2C9 substrate | 0.665 | CYP2D6 inhibitor | 0.055 |
| CYP2D6 substrate | 0.807 | CYP2E1 substrate | 0.54 |
| CYP3A4 inhibitor | 0.337 | CYP3A4 substrate | 0.984 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.775 | CL | 9.352 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.494 | Hepatotoxicity | 0.922 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.098 |
| FDAMDD | 0.648 | Skin Sensitization | 0.982 |
| Carcinogenicity | 0.055 | Eye Corrosion | 0.006 |
| Eye Irritation | 0.294 | Respiratory Toxicity | 0.37 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.229 | IGC50 | 2.173 |
| LC50FM | -0.326 | LC50DM | -0.074 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.172 | NR-AR-LBD | 0.194 |
| NR-AhR | 0.307 | NR-Aromatase | 0.086 |
| NR-ER | 0.258 | NR-ER-LBD | 0.312 |
| NR-PPAR-gamma | 0.238 | SR-ARE | 0.143 |
| SR-ATAD5 | 0.496 | SR-HSE | 0.29 |
| SR-MMP | 0.783 | SR-p53 | 0.106 |
Similar covalent drugs
No similar covalent drugs found for this compound.