Compound information
- Natural Products
- ZC628853
- Molecular Formula
- C15H13N3O4
- Molecular Weight
- 299.090605896 g/mol
- Structure
-
- IUPAC Name
- (4-carbamoylphenyl) 4-ureidobenzoate
- InChI
- InChI=1S/C15H13N3O4/c16-13(19)9-3-7-12(8-4-9)22-14(20)10-1-5-11(6-2-10)18-15(17)21/h1-8H,(H2,16,19)(H3,17,18,21)
- InChI Key
- MNCDKEVYXIMREN-UHFFFAOYSA-N
- SMILES
- NC(=O)Nc1ccc(C(=O)Oc2ccc(C(N)=O)cc2)cc1
- Source
- ZINC000012827945
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
Property | Value | Property | Value |
---|---|---|---|
Heavy Atom Count | 22 | Ring Count | 2 |
Heteroatom Count | 7 | Rotatable Bond Count | 4 |
Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 3 |
Topological Polar Surface Area | 124.51 Å2 | LogP | 1.656 |
LogS | -4.143 | LogD | 1.58 |
Absorption
Property | Value | Property | Value |
---|---|---|---|
Pgp inhibitor | 0.009 | Pgp substrate | 0.718 |
HIA | 0.971 | F20 % | 0.986 |
F30 % | 0.632 | Caco-2 | -5.064 |
MDCK | -5.513 |
Distribution
Property | Value | Property | Value |
---|---|---|---|
BBB Penetration | 0.863 | PPB | 64.769 |
VD | 0.742 | Fu | 0.629 |
Metabolism
Property | Value | Property | Value |
---|---|---|---|
CYP1A2 inhibitor | 0.017 | CYP1A2 substrate | 0.636 |
CYP2A6 substrate | 0.498 | CYP2B6 substrate | 0.527 |
CYP2C19 inhibitor | 0.104 | CYP2C19 substrate | 0.701 |
CYP2C8 substrate | 0.664 | CYP2C9 inhibitor | 0.149 |
CYP2C9 substrate | 0.577 | CYP2D6 inhibitor | 0.076 |
CYP2D6 substrate | 0.113 | CYP2E1 substrate | 0.529 |
CYP3A4 inhibitor | 0.028 | CYP3A4 substrate | 0.628 |
Excretion
Property | Value | Property | Value |
---|---|---|---|
T1/2 | 0.154 | CL | 4.441 |
Toxicity
Property | Value | Property | Value |
---|---|---|---|
hERG Blockers | 0.018 | Hepatotoxicity | 0.685 |
Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.008 |
FDAMDD | 0.159 | Skin Sensitization | 0.714 |
Carcinogenicity | 0.246 | Eye Corrosion | 0.002 |
Eye Irritation | 0.001 | Respiratory Toxicity | 0.005 |
Environmental Toxicity
Property | Value | Property | Value |
---|---|---|---|
Bioconcentration Factors | 0.166 | IGC50 | 3.493 |
LC50FM | 3.012 | LC50DM | 1.15 |
Tox21 Pathway
Property | Value | Property | Value |
---|---|---|---|
NR-AR | 0.407 | NR-AR-LBD | 0.247 |
NR-AhR | 0.198 | NR-Aromatase | 0.025 |
NR-ER | 0.754 | NR-ER-LBD | 0.629 |
NR-PPAR-gamma | 0.614 | SR-ARE | 0.229 |
SR-ATAD5 | 0.647 | SR-HSE | 0.085 |
SR-MMP | 0.431 | SR-p53 | 0.689 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.