Compound information

Natural Products
ZC1727550
Molecular Formula
C16H16N2O2
Molecular Weight
268.121177752 g/mol
Structure
IUPAC Name
N-(4-anilinophenyl)-3-oxo-butanamide
InChI
InChI=1S/C16H16N2O2/c1-12(19)11-16(20)18-15-9-7-14(8-10-15)17-13-5-3-2-4-6-13/h2-10,17H,11H2,1H3,(H,18,20)
InChI Key
PDDNWMNOFWGGOL-UHFFFAOYSA-N
SMILES
CC(=O)CC(=O)Nc1ccc(Nc2ccccc2)cc1
Source
ZINC000000449596

Warheads

Carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 20 Ring Count 2
Heteroatom Count 4 Rotatable Bond Count 5
Hydrogen Bond Acceptor Count 3 Hydrogen Bond Donor Count 2
Topological Polar Surface Area 58.2 Å2 LogP 2.78
LogS -4.009 LogD 2.461


Absorption

Property Value Property Value
Pgp inhibitor 0.992 Pgp substrate 0.008
HIA 0.961 F20 % 0.957
F30 % 0.462 Caco-2 -4.934
MDCK -5.574


Distribution

Property Value Property Value
BBB Penetration 0.95 PPB 69.479
VD 0.517 Fu 1.453


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.997 CYP1A2 substrate 0.648
CYP2A6 substrate 0.616 CYP2B6 substrate 0.536
CYP2C19 inhibitor 0.874 CYP2C19 substrate 0.941
CYP2C8 substrate 0.881 CYP2C9 inhibitor 0.737
CYP2C9 substrate 1.0 CYP2D6 inhibitor 0.552
CYP2D6 substrate 0.866 CYP2E1 substrate 0.503
CYP3A4 inhibitor 0.076 CYP3A4 substrate 0.742


Excretion

Property Value Property Value
T1/2 0.784 CL 12.398


Toxicity

Property Value Property Value
hERG Blockers 0.061 Hepatotoxicity 0.988
Mutagenicity 0.858 Rat Oral Acute Toxicity 0.145
FDAMDD 0.451 Skin Sensitization 0.997
Carcinogenicity 0.165 Eye Corrosion 0.002
Eye Irritation 0.473 Respiratory Toxicity 0.826


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.772 IGC50 3.999
LC50FM 4.589 LC50DM 4.525


Tox21 Pathway

Property Value Property Value
NR-AR 0.394 NR-AR-LBD 0.239
NR-AhR 0.964 NR-Aromatase 0.126
NR-ER 0.862 NR-ER-LBD 0.411
NR-PPAR-gamma 0.705 SR-ARE 0.797
SR-ATAD5 0.707 SR-HSE 0.459
SR-MMP 0.965 SR-p53 0.683


Similar covalent inhibitors

CI000032

Similarity Score: 0.53

CI001611

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.