Compound information
- Natural Products
- NACP66565
- Molecular Formula
- C12H13NO4
- Molecular Weight
- 235.084457896 g/mol
- Structure
-
- IUPAC Name
- 1-(benzyloxycarbonylamino)cyclopropanecarboxylic acid
- InChI
- InChI=1S/C12H13NO4/c14-10(15)12(6-7-12)13-11(16)17-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,16)(H,14,15)
- InChI Key
- KHINKCGJKZSHAJ-UHFFFAOYSA-N
- SMILES
- O=C(OCC=1C=CC=CC1)NC2(C(=O)O)CC2
- CAS
- 84677-06-5
- SuperClass
- Benzenoids
- Class
- Benzene and substituted derivatives
- SubClass
- Benzyloxycarbonyls
- Source
- CNP0023991
Warheads
- Cyclopropane
-
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 75.63 Å2 | LogP | 1.513 |
| LogS | -2.433 | LogD | 1.264 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.003 | Pgp substrate | 0.006 |
| HIA | 0.864 | F20 % | 0.993 |
| F30 % | 0.755 | Caco-2 | -5.078 |
| MDCK | -5.594 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.945 | PPB | 72.225 |
| VD | 0.395 | Fu | 0.407 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.0 | CYP1A2 substrate | 0.45 |
| CYP2A6 substrate | 0.557 | CYP2B6 substrate | 0.636 |
| CYP2C19 inhibitor | 0.039 | CYP2C19 substrate | 0.541 |
| CYP2C8 substrate | 0.567 | CYP2C9 inhibitor | 0.005 |
| CYP2C9 substrate | 0.736 | CYP2D6 inhibitor | 0.018 |
| CYP2D6 substrate | 0.236 | CYP2E1 substrate | 0.377 |
| CYP3A4 inhibitor | 0.004 | CYP3A4 substrate | 0.105 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.739 | CL | 1.042 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.001 | Hepatotoxicity | 0.084 |
| Mutagenicity | 0.013 | Rat Oral Acute Toxicity | 0.036 |
| FDAMDD | 0.067 | Skin Sensitization | 0.03 |
| Carcinogenicity | 0.002 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.03 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.128 | IGC50 | 2.214 |
| LC50FM | 2.698 | LC50DM | 4.51 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.293 | NR-AR-LBD | 0.252 |
| NR-AhR | 0.016 | NR-Aromatase | 0.027 |
| NR-ER | 0.285 | NR-ER-LBD | 0.286 |
| NR-PPAR-gamma | 0.597 | SR-ARE | 0.041 |
| SR-ATAD5 | 0.353 | SR-HSE | 0.095 |
| SR-MMP | 0.01 | SR-p53 | 0.029 |
Similar covalent drugs
No similar covalent drugs found for this compound.