Compound information

Natural Products
ZC88732
Molecular Formula
C10H13N3O2
Molecular Weight
207.100776656 g/mol
Structure
IUPAC Name
N-(p-tolyl)-2-ureido-acetamide
InChI
InChI=1S/C10H13N3O2/c1-7-2-4-8(5-3-7)13-9(14)6-12-10(11)15/h2-5H,6H2,1H3,(H,13,14)(H3,11,12,15)
InChI Key
RNOUZNZVXHXNRH-UHFFFAOYSA-N
SMILES
Cc1ccc(NC(=O)CNC(N)=O)cc1
Source
ZINC000013069684

Warheads

Urea carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 15 Ring Count 1
Heteroatom Count 5 Rotatable Bond Count 3
Hydrogen Bond Acceptor Count 2 Hydrogen Bond Donor Count 3
Topological Polar Surface Area 84.22 Å2 LogP 0.597
LogS -1.779 LogD 0.929


Absorption

Property Value Property Value
Pgp inhibitor 0.128 Pgp substrate 0.831
HIA 0.962 F20 % 0.983
F30 % 0.668 Caco-2 -5.299
MDCK -5.464


Distribution

Property Value Property Value
BBB Penetration 0.999 PPB 72.369
VD 0.534 Fu 0.176


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.006 CYP1A2 substrate 0.756
CYP2A6 substrate 0.564 CYP2B6 substrate 0.473
CYP2C19 inhibitor 0.098 CYP2C19 substrate 0.768
CYP2C8 substrate 0.86 CYP2C9 inhibitor 0.088
CYP2C9 substrate 0.999 CYP2D6 inhibitor 0.004
CYP2D6 substrate 0.862 CYP2E1 substrate 0.875
CYP3A4 inhibitor 0.014 CYP3A4 substrate 0.721


Excretion

Property Value Property Value
T1/2 0.248 CL 5.85


Toxicity

Property Value Property Value
hERG Blockers 0.004 Hepatotoxicity 0.498
Mutagenicity 0.21 Rat Oral Acute Toxicity 0.009
FDAMDD 0.177 Skin Sensitization 0.994
Carcinogenicity 0.136 Eye Corrosion 0.003
Eye Irritation 0.011 Respiratory Toxicity 0.002


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors -0.154 IGC50 2.067
LC50FM 2.27 LC50DM 2.954


Tox21 Pathway

Property Value Property Value
NR-AR 0.154 NR-AR-LBD 0.212
NR-AhR 0.209 NR-Aromatase 0.027
NR-ER 0.28 NR-ER-LBD 0.269
NR-PPAR-gamma 0.378 SR-ARE 0.135
SR-ATAD5 0.362 SR-HSE 0.067
SR-MMP 0.012 SR-p53 0.049


Similar covalent inhibitors

CI000040

Similarity Score: 0.58

CI000134

Similarity Score: 0.53

CI001612

Similarity Score: 0.53



Similar covalent drugs

No similar covalent drugs found for this compound.