Compound information
- Natural Products
- ZC2130145
- Molecular Formula
- C20H21N3O2
- Molecular Weight
- 335.163376912 g/mol
- Structure
-
- IUPAC Name
- (3R)-3-(benzyloxymethyl)-N-(2-cyanophenyl)pyrrolidine-1-carboxamide
- InChI
- InChI=1S/C20H21N3O2/c21-12-18-8-4-5-9-19(18)22-20(24)23-11-10-17(13-23)15-25-14-16-6-2-1-3-7-16/h1-9,17H,10-11,13-15H2,(H,22,24)/t17-/m1/s1
- InChI Key
- GNZFPWNEVWVJGH-QGZVFWFLSA-N
- SMILES
- N#Cc1ccccc1NC(=O)N1CC[C@@H](COCc2ccccc2)C1
- Source
- ZINC000078937218
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 65.36 Å2 | LogP | 3.326 |
| LogS | -4.612 | LogD | 2.674 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.197 | Pgp substrate | 0.061 |
| HIA | 0.963 | F20 % | 0.995 |
| F30 % | 0.938 | Caco-2 | -4.63 |
| MDCK | -4.945 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.636 | PPB | 92.849 |
| VD | 0.899 | Fu | 1.279 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.923 | CYP1A2 substrate | 0.717 |
| CYP2A6 substrate | 0.783 | CYP2B6 substrate | 0.734 |
| CYP2C19 inhibitor | 0.5 | CYP2C19 substrate | 0.691 |
| CYP2C8 substrate | 0.737 | CYP2C9 inhibitor | 0.713 |
| CYP2C9 substrate | 0.481 | CYP2D6 inhibitor | 0.108 |
| CYP2D6 substrate | 0.989 | CYP2E1 substrate | 0.772 |
| CYP3A4 inhibitor | 0.837 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.503 | CL | 8.967 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.611 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.03 |
| FDAMDD | 0.323 | Skin Sensitization | 0.996 |
| Carcinogenicity | 0.491 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.521 | Respiratory Toxicity | 0.093 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.225 | IGC50 | 3.513 |
| LC50FM | 3.692 | LC50DM | 1.998 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.49 | NR-AR-LBD | 0.224 |
| NR-AhR | 0.136 | NR-Aromatase | 0.174 |
| NR-ER | 0.363 | NR-ER-LBD | 0.442 |
| NR-PPAR-gamma | 0.286 | SR-ARE | 0.4 |
| SR-ATAD5 | 0.614 | SR-HSE | 0.23 |
| SR-MMP | 0.759 | SR-p53 | 0.525 |
Similar covalent drugs
No similar covalent drugs found for this compound.