Compound information
- Natural Products
- ZC765381
- Molecular Formula
- C14H19NO3
- Molecular Weight
- 249.136493468 g/mol
- Structure
-
- IUPAC Name
- benzyl 4-(hydroxymethyl)piperidine-1-carboxylate
- InChI
- InChI=1S/C14H19NO3/c16-10-12-6-8-15(9-7-12)14(17)18-11-13-4-2-1-3-5-13/h1-5,12,16H,6-11H2
- InChI Key
- LINIORCIRVAZSM-UHFFFAOYSA-N
- SMILES
- O=C(OCc1ccccc1)N1CCC(CO)CC1
- Source
- ZINC000000158642
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 49.77 Å2 | LogP | 2.144 |
| LogS | -2.258 | LogD | 2.422 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.072 | Pgp substrate | 0.01 |
| HIA | 0.968 | F20 % | 0.98 |
| F30 % | 0.783 | Caco-2 | -4.349 |
| MDCK | -4.656 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.255 | PPB | 56.151 |
| VD | 1.231 | Fu | 0.456 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.438 | CYP1A2 substrate | 0.507 |
| CYP2A6 substrate | 0.624 | CYP2B6 substrate | 0.686 |
| CYP2C19 inhibitor | 0.504 | CYP2C19 substrate | 0.693 |
| CYP2C8 substrate | 0.601 | CYP2C9 inhibitor | 0.598 |
| CYP2C9 substrate | 0.053 | CYP2D6 inhibitor | 0.146 |
| CYP2D6 substrate | 0.66 | CYP2E1 substrate | 0.229 |
| CYP3A4 inhibitor | 0.046 | CYP3A4 substrate | 0.919 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.669 | CL | 6.144 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.029 | Hepatotoxicity | 0.892 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.029 |
| FDAMDD | 0.213 | Skin Sensitization | 0.897 |
| Carcinogenicity | 0.522 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.093 | Respiratory Toxicity | 0.015 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.158 | IGC50 | 2.823 |
| LC50FM | 3.228 | LC50DM | 3.759 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.369 | NR-AR-LBD | 0.176 |
| NR-AhR | 0.004 | NR-Aromatase | 0.031 |
| NR-ER | 0.241 | NR-ER-LBD | 0.378 |
| NR-PPAR-gamma | 0.178 | SR-ARE | 0.093 |
| SR-ATAD5 | 0.296 | SR-HSE | 0.273 |
| SR-MMP | 0.01 | SR-p53 | 0.02 |
Similar covalent drugs
No similar covalent drugs found for this compound.