Compound information
- Natural Products
- ZC1241224
- Molecular Formula
- C14H14BrN3O
- Molecular Weight
- 319.032024168 g/mol
- Structure
-
- IUPAC Name
- 1-[(4-bromophenyl)methyl]-3-(4-pyridylmethyl)urea
- InChI
- InChI=1S/C14H14BrN3O/c15-13-3-1-11(2-4-13)9-17-14(19)18-10-12-5-7-16-8-6-12/h1-8H,9-10H2,(H2,17,18,19)
- InChI Key
- RZPXTZOKOGKDRH-UHFFFAOYSA-N
- SMILES
- O=C(NCc1ccncc1)NCc1ccc(Br)cc1
- Source
- ZINC000072270026
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 54.02 Å2 | LogP | 2.128 |
| LogS | -4.039 | LogD | 2.529 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.87 | Pgp substrate | 0.879 |
| HIA | 0.965 | F20 % | 0.992 |
| F30 % | 0.077 | Caco-2 | -4.641 |
| MDCK | -5.362 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.465 | PPB | 96.659 |
| VD | 0.395 | Fu | 0.529 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.82 |
| CYP2A6 substrate | 0.397 | CYP2B6 substrate | 0.584 |
| CYP2C19 inhibitor | 0.983 | CYP2C19 substrate | 0.819 |
| CYP2C8 substrate | 0.907 | CYP2C9 inhibitor | 0.981 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.682 |
| CYP2D6 substrate | 0.909 | CYP2E1 substrate | 0.645 |
| CYP3A4 inhibitor | 0.947 | CYP3A4 substrate | 0.969 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.487 | CL | 3.541 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.402 | Hepatotoxicity | 0.961 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.037 |
| FDAMDD | 0.481 | Skin Sensitization | 0.996 |
| Carcinogenicity | 0.058 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.063 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.211 | IGC50 | 3.656 |
| LC50FM | 3.356 | LC50DM | 4.497 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.136 | NR-AR-LBD | 0.206 |
| NR-AhR | 0.15 | NR-Aromatase | 0.094 |
| NR-ER | 0.192 | NR-ER-LBD | 0.231 |
| NR-PPAR-gamma | 0.207 | SR-ARE | 0.126 |
| SR-ATAD5 | 0.342 | SR-HSE | 0.074 |
| SR-MMP | 0.04 | SR-p53 | 0.014 |
Similar covalent drugs
No similar covalent drugs found for this compound.