Compound information
- Natural Products
- NACP130405
- Molecular Formula
- C12H11NO3
- Molecular Weight
- 217.073893212 g/mol
- Structure
-
- IUPAC Name
- ethyl N-(3-phenylprop-2-ynoyl)carbamate
- InChI
- InChI=1S/C12H11NO3/c1-2-16-12(15)13-11(14)9-8-10-6-4-3-5-7-10/h3-7H,2H2,1H3,(H,13,14,15)
- InChI Key
- UAKAXMMJCPVGNY-UHFFFAOYSA-N
- SMILES
- O=C(C#CC=1C=CC=CC1)NC(=O)OCC
- CAS
- SuperClass
- Benzenoids
- Class
- Benzene and substituted derivatives
- SubClass
- NaN
- Source
- CNP0030523
Warheads
- Michael Acceptor
-
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 55.4 Å2 | LogP | 2.564 |
| LogS | -2.9 | LogD | 2.809 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.451 | Pgp substrate | 0.002 |
| HIA | 0.964 | F20 % | 0.995 |
| F30 % | 0.322 | Caco-2 | -4.498 |
| MDCK | -4.649 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.507 | PPB | 85.463 |
| VD | 0.629 | Fu | 1.081 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.664 |
| CYP2A6 substrate | 0.827 | CYP2B6 substrate | 0.691 |
| CYP2C19 inhibitor | 0.616 | CYP2C19 substrate | 0.75 |
| CYP2C8 substrate | 0.643 | CYP2C9 inhibitor | 0.296 |
| CYP2C9 substrate | 0.041 | CYP2D6 inhibitor | 0.01 |
| CYP2D6 substrate | 0.195 | CYP2E1 substrate | 0.927 |
| CYP3A4 inhibitor | 0.006 | CYP3A4 substrate | 0.961 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.847 | CL | 4.578 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.145 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.066 | Rat Oral Acute Toxicity | 0.027 |
| FDAMDD | 0.086 | Skin Sensitization | 0.992 |
| Carcinogenicity | 0.193 | Eye Corrosion | 0.592 |
| Eye Irritation | 0.922 | Respiratory Toxicity | 0.763 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.273 | IGC50 | 3.188 |
| LC50FM | 3.904 | LC50DM | 5.276 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.281 | NR-AR-LBD | 0.201 |
| NR-AhR | 0.005 | NR-Aromatase | 0.051 |
| NR-ER | 0.242 | NR-ER-LBD | 0.347 |
| NR-PPAR-gamma | 0.403 | SR-ARE | 0.846 |
| SR-ATAD5 | 0.44 | SR-HSE | 0.125 |
| SR-MMP | 0.013 | SR-p53 | 0.19 |
Similar covalent drugs
No similar covalent drugs found for this compound.