Compound information
- Natural Products
- ZC1160773
- Molecular Formula
- C15H13NO5
- Molecular Weight
- 287.079372516 g/mol
- Structure
-
- IUPAC Name
- 5-(benzyloxycarbonylamino)-2-hydroxy-benzoic acid
- InChI
- InChI=1S/C15H13NO5/c17-13-7-6-11(8-12(13)14(18)19)16-15(20)21-9-10-4-2-1-3-5-10/h1-8,17H,9H2,(H,16,20)(H,18,19)
- InChI Key
- ITHSCRLNNPCYBU-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(O)c(C(=O)O)c1)OCc1ccccc1
- Source
- ZINC000006664964
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 95.86 Å2 | LogP | 3.655 |
| LogS | -3.619 | LogD | 2.635 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.003 | Pgp substrate | 0.03 |
| HIA | 0.409 | F20 % | 0.947 |
| F30 % | 0.176 | Caco-2 | -5.008 |
| MDCK | -5.453 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.594 | PPB | 93.464 |
| VD | 0.272 | Fu | 1.38 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.655 | CYP1A2 substrate | 0.711 |
| CYP2A6 substrate | 0.619 | CYP2B6 substrate | 0.64 |
| CYP2C19 inhibitor | 0.065 | CYP2C19 substrate | 0.682 |
| CYP2C8 substrate | 0.676 | CYP2C9 inhibitor | 0.404 |
| CYP2C9 substrate | 0.959 | CYP2D6 inhibitor | 0.266 |
| CYP2D6 substrate | 0.189 | CYP2E1 substrate | 0.366 |
| CYP3A4 inhibitor | 0.113 | CYP3A4 substrate | 0.523 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.943 | CL | 3.656 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.006 | Hepatotoxicity | 0.129 |
| Mutagenicity | 0.242 | Rat Oral Acute Toxicity | 0.036 |
| FDAMDD | 0.043 | Skin Sensitization | 0.146 |
| Carcinogenicity | 0.012 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.092 | Respiratory Toxicity | 0.199 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.093 | IGC50 | 2.314 |
| LC50FM | 4.141 | LC50DM | 4.106 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.35 | NR-AR-LBD | 0.301 |
| NR-AhR | 0.85 | NR-Aromatase | 0.036 |
| NR-ER | 0.807 | NR-ER-LBD | 0.526 |
| NR-PPAR-gamma | 0.745 | SR-ARE | 0.831 |
| SR-ATAD5 | 0.702 | SR-HSE | 0.556 |
| SR-MMP | 0.458 | SR-p53 | 0.244 |
Similar covalent drugs
No similar covalent drugs found for this compound.