Compound information

Natural Products
ZC1760921
Molecular Formula
C18H21N3O2
Molecular Weight
311.163376912 g/mol
Structure
IUPAC Name
2-[methyl(p-tolylcarbamoyl)amino]-N-(p-tolyl)acetamide
InChI
InChI=1S/C18H21N3O2/c1-13-4-8-15(9-5-13)19-17(22)12-21(3)18(23)20-16-10-6-14(2)7-11-16/h4-11H,12H2,1-3H3,(H,19,22)(H,20,23)
InChI Key
IHGOBGGHUSCPKD-UHFFFAOYSA-N
SMILES
Cc1ccc(NC(=O)CN(C)C(=O)Nc2ccc(C)cc2)cc1
Source
ZINC000006204743

Warheads

Urea carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 23 Ring Count 2
Heteroatom Count 5 Rotatable Bond Count 4
Hydrogen Bond Acceptor Count 2 Hydrogen Bond Donor Count 2
Topological Polar Surface Area 61.44 Å2 LogP 3.297
LogS -4.261 LogD 3.243


Absorption

Property Value Property Value
Pgp inhibitor 0.905 Pgp substrate 0.983
HIA 0.965 F20 % 0.991
F30 % 0.865 Caco-2 -5.0
MDCK -4.809


Distribution

Property Value Property Value
BBB Penetration 0.899 PPB 93.838
VD 0.62 Fu 1.677


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.244 CYP1A2 substrate 0.761
CYP2A6 substrate 0.721 CYP2B6 substrate 0.576
CYP2C19 inhibitor 0.898 CYP2C19 substrate 0.923
CYP2C8 substrate 0.964 CYP2C9 inhibitor 0.603
CYP2C9 substrate 1.0 CYP2D6 inhibitor 0.175
CYP2D6 substrate 0.996 CYP2E1 substrate 0.851
CYP3A4 inhibitor 0.65 CYP3A4 substrate 0.992


Excretion

Property Value Property Value
T1/2 0.498 CL 8.849


Toxicity

Property Value Property Value
hERG Blockers 0.079 Hepatotoxicity 0.989
Mutagenicity 0.245 Rat Oral Acute Toxicity 0.02
FDAMDD 0.405 Skin Sensitization 0.997
Carcinogenicity 0.566 Eye Corrosion 0.001
Eye Irritation 0.003 Respiratory Toxicity 0.006


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.414 IGC50 3.749
LC50FM 4.623 LC50DM 3.152


Tox21 Pathway

Property Value Property Value
NR-AR 0.237 NR-AR-LBD 0.23
NR-AhR 0.957 NR-Aromatase 0.058
NR-ER 0.771 NR-ER-LBD 0.393
NR-PPAR-gamma 0.596 SR-ARE 0.827
SR-ATAD5 0.636 SR-HSE 0.114
SR-MMP 0.957 SR-p53 0.754


Similar covalent inhibitors

CI000040

Similarity Score: 0.56

CI000134

Similarity Score: 0.51

CI001612

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.