Compound information
- Natural Products
- ZC640986
- Molecular Formula
- C16H24N2O3
- Molecular Weight
- 292.178692628 g/mol
- Structure
-
- IUPAC Name
- benzyl N-[[1-(2-hydroxyethyl)-4-piperidyl]methyl]carbamate
- InChI
- InChI=1S/C16H24N2O3/c19-11-10-18-8-6-14(7-9-18)12-17-16(20)21-13-15-4-2-1-3-5-15/h1-5,14,19H,6-13H2,(H,17,20)
- InChI Key
- DDQROTLZLPAJLD-UHFFFAOYSA-N
- SMILES
- O=C(NCC1CCN(CCO)CC1)OCc1ccccc1
- Source
- ZINC000079410915
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 61.8 Å2 | LogP | 1.807 |
| LogS | -1.734 | LogD | 2.206 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.16 | Pgp substrate | 0.991 |
| HIA | 0.966 | F20 % | 0.991 |
| F30 % | 0.003 | Caco-2 | -5.099 |
| MDCK | -4.917 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.757 | PPB | 39.89 |
| VD | 1.126 | Fu | 0.027 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.036 | CYP1A2 substrate | 0.655 |
| CYP2A6 substrate | 0.598 | CYP2B6 substrate | 0.707 |
| CYP2C19 inhibitor | 0.032 | CYP2C19 substrate | 0.775 |
| CYP2C8 substrate | 0.646 | CYP2C9 inhibitor | 0.015 |
| CYP2C9 substrate | 0.031 | CYP2D6 inhibitor | 0.862 |
| CYP2D6 substrate | 0.948 | CYP2E1 substrate | 0.142 |
| CYP3A4 inhibitor | 0.014 | CYP3A4 substrate | 0.733 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.686 | CL | 5.223 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.812 | Hepatotoxicity | 0.082 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.023 |
| FDAMDD | 0.239 | Skin Sensitization | 0.746 |
| Carcinogenicity | 0.006 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.004 | Respiratory Toxicity | 0.751 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.032 | IGC50 | 2.812 |
| LC50FM | 3.259 | LC50DM | 2.793 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.357 | NR-AR-LBD | 0.187 |
| NR-AhR | 0.003 | NR-Aromatase | 0.02 |
| NR-ER | 0.286 | NR-ER-LBD | 0.327 |
| NR-PPAR-gamma | 0.146 | SR-ARE | 0.162 |
| SR-ATAD5 | 0.288 | SR-HSE | 0.126 |
| SR-MMP | 0.008 | SR-p53 | 0.038 |
Similar covalent drugs
No similar covalent drugs found for this compound.