Compound information
- Natural Products
- ZC560321
- Molecular Formula
- C18H19N3O4
- Molecular Weight
- 341.137556088 g/mol
- Structure
-
- IUPAC Name
- (1S,5R)-3-[(3-methyl-1-phenyl-pyrazol-4-yl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid
- InChI
- InChI=1S/C18H19N3O4/c1-12-13(8-21(19-12)14-5-3-2-4-6-14)7-20-10-17(15(22)23)9-18(17,11-20)16(24)25/h2-6,8H,7,9-11H2,1H3,(H,22,23)(H,24,25)/t17-,18+
- InChI Key
- MPXSGICWBKMNSE-HDICACEKSA-N
- SMILES
- Cc1nn(-c2ccccc2)cc1CN1C[C@]2(C(=O)O)C[C@]2(C(=O)O)C1
- Source
- ZINC001704308849
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 4 |
| Heteroatom Count | 7 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 95.66 Å2 | LogP | 0.159 |
| LogS | -1.728 | LogD | 0.488 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.005 | Pgp substrate | 0.006 |
| HIA | 0.974 | F20 % | 0.984 |
| F30 % | 0.947 | Caco-2 | -6.617 |
| MDCK | -6.129 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.184 | PPB | 74.5 |
| VD | 0.867 | Fu | 0.482 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.005 | CYP1A2 substrate | 0.472 |
| CYP2A6 substrate | 0.697 | CYP2B6 substrate | 0.716 |
| CYP2C19 inhibitor | 0.018 | CYP2C19 substrate | 0.869 |
| CYP2C8 substrate | 0.692 | CYP2C9 inhibitor | 0.039 |
| CYP2C9 substrate | 0.997 | CYP2D6 inhibitor | 0.024 |
| CYP2D6 substrate | 0.786 | CYP2E1 substrate | 0.622 |
| CYP3A4 inhibitor | 0.011 | CYP3A4 substrate | 0.67 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.625 | CL | 0.067 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.072 | Hepatotoxicity | 0.597 |
| Mutagenicity | 0.171 | Rat Oral Acute Toxicity | 0.14 |
| FDAMDD | 0.039 | Skin Sensitization | 0.141 |
| Carcinogenicity | 0.182 | Eye Corrosion | 0.006 |
| Eye Irritation | 0.855 | Respiratory Toxicity | 0.339 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.127 | IGC50 | 1.725 |
| LC50FM | 2.176 | LC50DM | 0.573 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.553 | NR-AR-LBD | 0.562 |
| NR-AhR | 0.065 | NR-Aromatase | 0.017 |
| NR-ER | 0.482 | NR-ER-LBD | 0.367 |
| NR-PPAR-gamma | 0.516 | SR-ARE | 0.043 |
| SR-ATAD5 | 0.412 | SR-HSE | 0.025 |
| SR-MMP | 0.009 | SR-p53 | 0.066 |
Similar covalent drugs
No similar covalent drugs found for this compound.