Compound information
- Natural Products
- ZC279598
- Molecular Formula
- C12H17NO3
- Molecular Weight
- 223.120843404 g/mol
- Structure
-
- IUPAC Name
- benzyl N-[(1R)-1-(hydroxymethyl)propyl]carbamate
- InChI
- InChI=1S/C12H17NO3/c1-2-11(8-14)13-12(15)16-9-10-6-4-3-5-7-10/h3-7,11,14H,2,8-9H2,1H3,(H,13,15)/t11-/m1/s1
- InChI Key
- SBWYBQRWDXWJDV-LLVKDONJSA-N
- SMILES
- CC[C@H](CO)NC(=O)OCc1ccccc1
- Source
- ZINC000034068554
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 58.56 Å2 | LogP | 1.853 |
| LogS | -2.128 | LogD | 2.164 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.022 | Pgp substrate | 0.023 |
| HIA | 0.967 | F20 % | 0.995 |
| F30 % | 0.706 | Caco-2 | -4.735 |
| MDCK | -4.798 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.953 | PPB | 56.724 |
| VD | 1.227 | Fu | 0.42 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.962 | CYP1A2 substrate | 0.664 |
| CYP2A6 substrate | 0.648 | CYP2B6 substrate | 0.679 |
| CYP2C19 inhibitor | 0.268 | CYP2C19 substrate | 0.642 |
| CYP2C8 substrate | 0.688 | CYP2C9 inhibitor | 0.04 |
| CYP2C9 substrate | 0.979 | CYP2D6 inhibitor | 0.052 |
| CYP2D6 substrate | 0.961 | CYP2E1 substrate | 0.36 |
| CYP3A4 inhibitor | 0.064 | CYP3A4 substrate | 0.988 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.71 | CL | 7.082 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.001 | Hepatotoxicity | 0.635 |
| Mutagenicity | 0.183 | Rat Oral Acute Toxicity | 0.009 |
| FDAMDD | 0.14 | Skin Sensitization | 0.452 |
| Carcinogenicity | 0.042 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.057 | Respiratory Toxicity | 0.024 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.219 | IGC50 | 2.563 |
| LC50FM | 3.374 | LC50DM | 4.332 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.102 | NR-AR-LBD | 0.208 |
| NR-AhR | 0.003 | NR-Aromatase | 0.03 |
| NR-ER | 0.267 | NR-ER-LBD | 0.27 |
| NR-PPAR-gamma | 0.176 | SR-ARE | 0.021 |
| SR-ATAD5 | 0.28 | SR-HSE | 0.094 |
| SR-MMP | 0.007 | SR-p53 | 0.014 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.