Compound information
- Natural Products
- ZC754746
- Molecular Formula
- C13H17N3O
- Molecular Weight
- 231.137162164 g/mol
- Structure
-
- IUPAC Name
- (3aS,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-/m1/s1
- InChI Key
- ZFDOAFOHXIHZBF-GHMZBOCLSA-N
- SMILES
- O=C(Nc1cccnc1)N1C[C@H]2CCC[C@@H]2C1
- Source
- ZINC000150820656
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 | 2.235 |
| LogS | -2.053 | LogD | 2.013 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.072 | Pgp substrate | 0.03 |
| HIA | 0.966 | F20 % | 0.994 |
| F30 % | 0.798 | Caco-2 | -4.798 |
| MDCK | -5.102 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.843 | PPB | 75.545 |
| VD | 0.845 | Fu | 0.493 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.847 | CYP1A2 substrate | 0.615 |
| CYP2A6 substrate | 0.858 | CYP2B6 substrate | 0.725 |
| CYP2C19 inhibitor | 0.357 | CYP2C19 substrate | 0.96 |
| CYP2C8 substrate | 0.543 | CYP2C9 inhibitor | 0.3 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.006 |
| CYP2D6 substrate | 0.998 | CYP2E1 substrate | 0.966 |
| CYP3A4 inhibitor | 0.137 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.9 | CL | 13.14 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.287 | Hepatotoxicity | 0.784 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.321 |
| FDAMDD | 0.643 | Skin Sensitization | 0.633 |
| Carcinogenicity | 0.607 | Eye Corrosion | 0.377 |
| Eye Irritation | 0.761 | Respiratory Toxicity | 0.593 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.154 | IGC50 | 1.553 |
| LC50FM | 1.483 | LC50DM | -3.399 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.222 | NR-AR-LBD | 0.199 |
| NR-AhR | 0.542 | NR-Aromatase | 0.082 |
| NR-ER | 0.645 | NR-ER-LBD | 0.732 |
| NR-PPAR-gamma | 0.35 | SR-ARE | 0.121 |
| SR-ATAD5 | 0.574 | SR-HSE | 0.46 |
| SR-MMP | 0.523 | SR-p53 | 0.24 |
Similar covalent drugs
No similar covalent drugs found for this compound.