Compound information

Natural Products
ZC179969
Molecular Formula
C10H11NO2
Molecular Weight
177.078978592 g/mol
Structure
IUPAC Name
3-oxo-N-phenyl-butanamide
InChI
InChI=1S/C10H11NO2/c1-8(12)7-10(13)11-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,11,13)
InChI Key
DYRDKSSFIWVSNM-UHFFFAOYSA-N
SMILES
CC(=O)CC(=O)Nc1ccccc1
Source
ZINC000003594588

Warheads

Carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 13 Ring Count 1
Heteroatom Count 3 Rotatable Bond Count 3
Hydrogen Bond Acceptor Count 2 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 46.17 Å2 LogP 0.81
LogS -1.68 LogD 0.726


Absorption

Property Value Property Value
Pgp inhibitor 0.986 Pgp substrate 0.011
HIA 0.957 F20 % 0.99
F30 % 0.874 Caco-2 -4.68
MDCK -5.363


Distribution

Property Value Property Value
BBB Penetration 0.999 PPB 53.106
VD 0.49 Fu 0.305


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.745 CYP1A2 substrate 0.527
CYP2A6 substrate 0.702 CYP2B6 substrate 0.636
CYP2C19 inhibitor 0.159 CYP2C19 substrate 0.842
CYP2C8 substrate 0.757 CYP2C9 inhibitor 0.015
CYP2C9 substrate 0.335 CYP2D6 inhibitor 0.003
CYP2D6 substrate 0.351 CYP2E1 substrate 0.515
CYP3A4 inhibitor 0.003 CYP3A4 substrate 0.19


Excretion

Property Value Property Value
T1/2 0.787 CL 10.454


Toxicity

Property Value Property Value
hERG Blockers 0.001 Hepatotoxicity 0.873
Mutagenicity 0.016 Rat Oral Acute Toxicity 0.044
FDAMDD 0.043 Skin Sensitization 0.997
Carcinogenicity 0.083 Eye Corrosion 0.069
Eye Irritation 0.898 Respiratory Toxicity 0.095


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors -0.091 IGC50 2.588
LC50FM 3.455 LC50DM 3.456


Tox21 Pathway

Property Value Property Value
NR-AR 0.102 NR-AR-LBD 0.203
NR-AhR 0.146 NR-Aromatase 0.048
NR-ER 0.368 NR-ER-LBD 0.249
NR-PPAR-gamma 0.42 SR-ARE 0.035
SR-ATAD5 0.383 SR-HSE 0.068
SR-MMP 0.018 SR-p53 0.017


Similar covalent inhibitors

CI000032

Similarity Score: 0.61

CI001611

Similarity Score: 0.58

CI000052

Similarity Score: 0.55

CI000012

Similarity Score: 0.52



Similar covalent drugs

No similar covalent drugs found for this compound.