Compound information
- Natural Products
- ZC856745
- Molecular Formula
- C14H11N3O5
- Molecular Weight
- 301.069870452 g/mol
- Structure
-
- IUPAC Name
- (4-nitrophenyl) 4-ureidobenzoate
- InChI
- InChI=1S/C14H11N3O5/c15-14(19)16-10-3-1-9(2-4-10)13(18)22-12-7-5-11(6-8-12)17(20)21/h1-8H,(H3,15,16,19)
- InChI Key
- ZCQYWWBCOJUSSR-UHFFFAOYSA-N
- SMILES
- NC(=O)Nc1ccc(C(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
- Source
- ZINC000206988687
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
Property | Value | Property | Value |
---|---|---|---|
Heavy Atom Count | 22 | Ring Count | 2 |
Heteroatom Count | 8 | Rotatable Bond Count | 4 |
Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 2 |
Topological Polar Surface Area | 124.56 Å2 | LogP | 2.653 |
LogS | -4.734 | LogD | 2.7 |
Absorption
Property | Value | Property | Value |
---|---|---|---|
Pgp inhibitor | 0.038 | Pgp substrate | 0.009 |
HIA | 0.972 | F20 % | 0.989 |
F30 % | 0.478 | Caco-2 | -4.894 |
MDCK | -5.177 |
Distribution
Property | Value | Property | Value |
---|---|---|---|
BBB Penetration | 0.093 | PPB | 78.21 |
VD | 1.232 | Fu | 0.969 |
Metabolism
Property | Value | Property | Value |
---|---|---|---|
CYP1A2 inhibitor | 0.089 | CYP1A2 substrate | 0.761 |
CYP2A6 substrate | 0.755 | CYP2B6 substrate | 0.527 |
CYP2C19 inhibitor | 0.363 | CYP2C19 substrate | 0.848 |
CYP2C8 substrate | 0.779 | CYP2C9 inhibitor | 0.389 |
CYP2C9 substrate | 0.867 | CYP2D6 inhibitor | 0.168 |
CYP2D6 substrate | 0.371 | CYP2E1 substrate | 0.522 |
CYP3A4 inhibitor | 0.041 | CYP3A4 substrate | 0.815 |
Excretion
Property | Value | Property | Value |
---|---|---|---|
T1/2 | 0.222 | CL | 4.811 |
Toxicity
Property | Value | Property | Value |
---|---|---|---|
hERG Blockers | 0.207 | Hepatotoxicity | 0.432 |
Mutagenicity | 0.885 | Rat Oral Acute Toxicity | 0.064 |
FDAMDD | 0.235 | Skin Sensitization | 0.997 |
Carcinogenicity | 0.824 | Eye Corrosion | 0.002 |
Eye Irritation | 0.317 | Respiratory Toxicity | 0.384 |
Environmental Toxicity
Property | Value | Property | Value |
---|---|---|---|
Bioconcentration Factors | 0.496 | IGC50 | 4.36 |
LC50FM | 4.643 | LC50DM | 4.766 |
Tox21 Pathway
Property | Value | Property | Value |
---|---|---|---|
NR-AR | 0.471 | NR-AR-LBD | 0.268 |
NR-AhR | 0.496 | NR-Aromatase | 0.03 |
NR-ER | 0.812 | NR-ER-LBD | 0.663 |
NR-PPAR-gamma | 0.701 | SR-ARE | 0.661 |
SR-ATAD5 | 0.651 | SR-HSE | 0.103 |
SR-MMP | 0.928 | SR-p53 | 0.798 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.