Compound information
- Natural Products
- ZC789625
- Molecular Formula
- C11H13BrN2O
- Molecular Weight
- 268.021125136 g/mol
- Structure
-
- IUPAC Name
- 1-allyl-3-[(4-bromophenyl)methyl]urea
- InChI
- InChI=1S/C11H13BrN2O/c1-2-7-13-11(15)14-8-9-3-5-10(12)6-4-9/h2-6H,1,7-8H2,(H2,13,14,15)
- InChI Key
- BABDSEYKRWKTOE-UHFFFAOYSA-N
- SMILES
- C=CCNC(=O)NCc1ccc(Br)cc1
- Source
- ZINC000078604466
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 41.13 Å2 | LogP | 2.371 |
| LogS | -3.053 | LogD | 2.729 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.978 | Pgp substrate | 0.972 |
| HIA | 0.971 | F20 % | 0.992 |
| F30 % | 0.172 | Caco-2 | -4.647 |
| MDCK | -5.346 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.944 | PPB | 85.974 |
| VD | 1.91 | Fu | 0.43 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.995 | CYP1A2 substrate | 0.753 |
| CYP2A6 substrate | 0.315 | CYP2B6 substrate | 0.54 |
| CYP2C19 inhibitor | 0.737 | CYP2C19 substrate | 0.787 |
| CYP2C8 substrate | 0.773 | CYP2C9 inhibitor | 0.22 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.035 |
| CYP2D6 substrate | 0.967 | CYP2E1 substrate | 0.787 |
| CYP3A4 inhibitor | 0.367 | CYP3A4 substrate | 0.967 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.642 | CL | 8.675 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.012 | Hepatotoxicity | 0.976 |
| Mutagenicity | 0.149 | Rat Oral Acute Toxicity | 0.009 |
| FDAMDD | 0.417 | Skin Sensitization | 0.996 |
| Carcinogenicity | 0.017 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.122 | Respiratory Toxicity | 0.157 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.361 | IGC50 | 3.374 |
| LC50FM | 4.118 | LC50DM | 5.247 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.119 | NR-AR-LBD | 0.225 |
| NR-AhR | 0.037 | NR-Aromatase | 0.028 |
| NR-ER | 0.304 | NR-ER-LBD | 0.255 |
| NR-PPAR-gamma | 0.223 | SR-ARE | 0.295 |
| SR-ATAD5 | 0.318 | SR-HSE | 0.058 |
| SR-MMP | 0.009 | SR-p53 | 0.011 |
Similar covalent drugs
No similar covalent drugs found for this compound.