Compound information
- Natural Products
- ZC395149
- Molecular Formula
- C12H17NO3
- Molecular Weight
- 223.120843404 g/mol
- Structure
-
- IUPAC Name
- benzyl N-[(1S)-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-/m0/s1
- InChI Key
- SBWYBQRWDXWJDV-NSHDSACASA-N
- SMILES
- CC[C@@H](CO)NC(=O)OCc1ccccc1
- Source
- ZINC000034068553
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 | 1.551 |
| LogS | -2.02 | LogD | 1.985 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.009 | Pgp substrate | 0.025 |
| HIA | 0.962 | F20 % | 0.994 |
| F30 % | 0.283 | Caco-2 | -4.66 |
| MDCK | -4.634 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.949 | PPB | 74.671 |
| VD | 1.176 | Fu | 0.47 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.821 | CYP1A2 substrate | 0.731 |
| CYP2A6 substrate | 0.707 | CYP2B6 substrate | 0.759 |
| CYP2C19 inhibitor | 0.111 | CYP2C19 substrate | 0.865 |
| CYP2C8 substrate | 0.792 | CYP2C9 inhibitor | 0.048 |
| CYP2C9 substrate | 0.424 | CYP2D6 inhibitor | 0.029 |
| CYP2D6 substrate | 0.995 | CYP2E1 substrate | 0.341 |
| CYP3A4 inhibitor | 0.021 | CYP3A4 substrate | 0.994 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.749 | CL | 7.537 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.005 | Hepatotoxicity | 0.913 |
| Mutagenicity | 0.072 | Rat Oral Acute Toxicity | 0.008 |
| FDAMDD | 0.134 | Skin Sensitization | 0.12 |
| Carcinogenicity | 0.072 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.051 | Respiratory Toxicity | 0.01 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.471 | IGC50 | 2.7 |
| LC50FM | 3.453 | LC50DM | 4.782 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.082 | NR-AR-LBD | 0.184 |
| NR-AhR | 0.003 | NR-Aromatase | 0.03 |
| NR-ER | 0.242 | NR-ER-LBD | 0.265 |
| NR-PPAR-gamma | 0.182 | SR-ARE | 0.026 |
| SR-ATAD5 | 0.297 | SR-HSE | 0.107 |
| SR-MMP | 0.006 | SR-p53 | 0.012 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.