Compound information
- Natural Products
- ZC756855
- Molecular Formula
- C13H17N3O
- Molecular Weight
- 231.137162164 g/mol
- Structure
-
- IUPAC Name
- (3aR,6aS)-N-(3-pyridyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
- InChI
- InChI=1S/C13H17N3O/c17-13(15-12-5-2-6-14-7-12)16-8-10-3-1-4-11(10)9-16/h2,5-7,10-11H,1,3-4,8-9H2,(H,15,17)/t10-,11+
- InChI Key
- ZFDOAFOHXIHZBF-PHIMTYICSA-N
- SMILES
- O=C(Nc1cccnc1)N1C[C@H]2CCC[C@H]2C1
- Source
- ZINC000150820631
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 3 |
| Heteroatom Count | 4 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 45.23 Å2 | LogP | 2.174 |
| LogS | -1.88 | LogD | 1.784 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.093 | Pgp substrate | 0.034 |
| HIA | 0.967 | F20 % | 0.994 |
| F30 % | 0.878 | Caco-2 | -4.796 |
| MDCK | -5.268 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.519 | PPB | 53.488 |
| VD | 1.432 | Fu | 0.378 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.257 | CYP1A2 substrate | 0.621 |
| CYP2A6 substrate | 0.81 | CYP2B6 substrate | 0.641 |
| CYP2C19 inhibitor | 0.043 | CYP2C19 substrate | 0.855 |
| CYP2C8 substrate | 0.517 | CYP2C9 inhibitor | 0.044 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.005 |
| CYP2D6 substrate | 0.99 | CYP2E1 substrate | 0.986 |
| CYP3A4 inhibitor | 0.195 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.885 | CL | 11.967 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.179 | Hepatotoxicity | 0.87 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.289 |
| FDAMDD | 0.628 | Skin Sensitization | 0.889 |
| Carcinogenicity | 0.306 | Eye Corrosion | 0.112 |
| Eye Irritation | 0.783 | Respiratory Toxicity | 0.636 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.191 | IGC50 | 1.771 |
| LC50FM | 1.485 | LC50DM | -2.05 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.18 | NR-AR-LBD | 0.18 |
| NR-AhR | 0.462 | NR-Aromatase | 0.143 |
| NR-ER | 0.402 | NR-ER-LBD | 0.349 |
| NR-PPAR-gamma | 0.23 | SR-ARE | 0.059 |
| SR-ATAD5 | 0.549 | SR-HSE | 0.448 |
| SR-MMP | 0.641 | SR-p53 | 0.165 |
Similar covalent drugs
No similar covalent drugs found for this compound.