Compound information
- Natural Products
- ZC441503
- Molecular Formula
- C14H17N3O3S
- Molecular Weight
- 307.099062404 g/mol
- Structure
-
- IUPAC Name
- 1-[2-hydroxy-1-(hydroxymethyl)-1-methyl-ethyl]-3-(5-phenylthiazol-2-yl)urea
- InChI
- InChI=1S/C14H17N3O3S/c1-14(8-18,9-19)17-12(20)16-13-15-7-11(21-13)10-5-3-2-4-6-10/h2-7,18-19H,8-9H2,1H3,(H2,15,16,17,20)
- InChI Key
- OYERPOHKQYAVIU-UHFFFAOYSA-N
- SMILES
- CC(CO)(CO)NC(=O)Nc1ncc(-c2ccccc2)s1
- Source
- ZINC000072314051
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
Property | Value | Property | Value |
---|---|---|---|
Heavy Atom Count | 21 | Ring Count | 2 |
Heteroatom Count | 7 | Rotatable Bond Count | 5 |
Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 4 |
Topological Polar Surface Area | 94.48 Å2 | LogP | 1.665 |
LogS | -3.23 | LogD | 2.482 |
Absorption
Property | Value | Property | Value |
---|---|---|---|
Pgp inhibitor | 0.022 | Pgp substrate | 0.051 |
HIA | 0.793 | F20 % | 0.971 |
F30 % | 0.702 | Caco-2 | -4.633 |
MDCK | -5.028 |
Distribution
Property | Value | Property | Value |
---|---|---|---|
BBB Penetration | 0.038 | PPB | 86.286 |
VD | 1.158 | Fu | 1.157 |
Metabolism
Property | Value | Property | Value |
---|---|---|---|
CYP1A2 inhibitor | 0.847 | CYP1A2 substrate | 0.792 |
CYP2A6 substrate | 0.81 | CYP2B6 substrate | 0.815 |
CYP2C19 inhibitor | 0.139 | CYP2C19 substrate | 0.863 |
CYP2C8 substrate | 0.697 | CYP2C9 inhibitor | 0.692 |
CYP2C9 substrate | 0.286 | CYP2D6 inhibitor | 0.003 |
CYP2D6 substrate | 0.99 | CYP2E1 substrate | 0.378 |
CYP3A4 inhibitor | 0.008 | CYP3A4 substrate | 0.967 |
Excretion
Property | Value | Property | Value |
---|---|---|---|
T1/2 | 0.261 | CL | 5.449 |
Toxicity
Property | Value | Property | Value |
---|---|---|---|
hERG Blockers | 0.001 | Hepatotoxicity | 0.165 |
Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.048 |
FDAMDD | 0.083 | Skin Sensitization | 0.458 |
Carcinogenicity | 0.003 | Eye Corrosion | 0.003 |
Eye Irritation | 0.0 | Respiratory Toxicity | 0.34 |
Environmental Toxicity
Property | Value | Property | Value |
---|---|---|---|
Bioconcentration Factors | -0.034 | IGC50 | 1.926 |
LC50FM | 2.676 | LC50DM | 4.069 |
Tox21 Pathway
Property | Value | Property | Value |
---|---|---|---|
NR-AR | 0.495 | NR-AR-LBD | 0.262 |
NR-AhR | 0.943 | NR-Aromatase | 0.032 |
NR-ER | 0.443 | NR-ER-LBD | 0.289 |
NR-PPAR-gamma | 0.529 | SR-ARE | 0.735 |
SR-ATAD5 | 0.651 | SR-HSE | 0.075 |
SR-MMP | 0.689 | SR-p53 | 0.131 |
Similar covalent drugs
No similar covalent drugs found for this compound.