Compound information
- Natural Products
- ZC621934
- Molecular Formula
- C14H20N2O3
- Molecular Weight
- 264.1473925 g/mol
- Structure
-
- IUPAC Name
- benzyl N-[(1R,2R)-1-carbamoyl-2-methyl-butyl]carbamate
- InChI
- InChI=1S/C14H20N2O3/c1-3-10(2)12(13(15)17)16-14(18)19-9-11-7-5-4-6-8-11/h4-8,10,12H,3,9H2,1-2H3,(H2,15,17)(H,16,18)/t10-,12-/m1/s1
- InChI Key
- PDGQPWKDTCRXMR-ZYHUDNBSSA-N
- SMILES
- CC[C@@H](C)[C@@H](NC(=O)OCc1ccccc1)C(N)=O
- Source
- ZINC000034319260
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 81.42 Å2 | LogP | 2.215 |
| LogS | -2.941 | LogD | 2.981 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.15 | Pgp substrate | 0.009 |
| HIA | 0.967 | F20 % | 0.995 |
| F30 % | 0.483 | Caco-2 | -4.744 |
| MDCK | -4.672 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.095 | PPB | 60.181 |
| VD | 0.494 | Fu | 0.559 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.031 | CYP1A2 substrate | 0.682 |
| CYP2A6 substrate | 0.512 | CYP2B6 substrate | 0.564 |
| CYP2C19 inhibitor | 0.204 | CYP2C19 substrate | 0.635 |
| CYP2C8 substrate | 0.71 | CYP2C9 inhibitor | 0.054 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.007 |
| CYP2D6 substrate | 0.847 | CYP2E1 substrate | 0.539 |
| CYP3A4 inhibitor | 0.039 | CYP3A4 substrate | 0.978 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.495 | CL | 8.046 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.017 | Hepatotoxicity | 0.219 |
| Mutagenicity | 0.063 | Rat Oral Acute Toxicity | 0.031 |
| FDAMDD | 0.054 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.008 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.301 | Respiratory Toxicity | 0.003 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.427 | IGC50 | 2.612 |
| LC50FM | 3.427 | LC50DM | 4.686 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.138 | NR-AR-LBD | 0.26 |
| NR-AhR | 0.004 | NR-Aromatase | 0.04 |
| NR-ER | 0.291 | NR-ER-LBD | 0.319 |
| NR-PPAR-gamma | 0.184 | SR-ARE | 0.05 |
| SR-ATAD5 | 0.284 | SR-HSE | 0.063 |
| SR-MMP | 0.007 | SR-p53 | 0.016 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.