Compound information

Natural Products
ZC193811
Molecular Formula
C11H13NO2
Molecular Weight
191.094628656 g/mol
Structure
IUPAC Name
3-oxo-N-phenyl-pentanamide
InChI
InChI=1S/C11H13NO2/c1-2-10(13)8-11(14)12-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,12,14)
InChI Key
HGXLVMRQQYHNGJ-UHFFFAOYSA-N
SMILES
CCC(=O)CC(=O)Nc1ccccc1
Source
ZINC000039617006

Warheads

Carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 14 Ring Count 1
Heteroatom Count 3 Rotatable Bond Count 4
Hydrogen Bond Acceptor Count 2 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 46.17 Å2 LogP 1.232
LogS -1.768 LogD 0.864


Absorption

Property Value Property Value
Pgp inhibitor 0.963 Pgp substrate 0.01
HIA 0.957 F20 % 0.99
F30 % 0.574 Caco-2 -4.646
MDCK -5.375


Distribution

Property Value Property Value
BBB Penetration 0.99 PPB 40.781
VD 0.524 Fu 0.013


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.376 CYP1A2 substrate 0.517
CYP2A6 substrate 0.72 CYP2B6 substrate 0.702
CYP2C19 inhibitor 0.2 CYP2C19 substrate 0.855
CYP2C8 substrate 0.722 CYP2C9 inhibitor 0.033
CYP2C9 substrate 0.157 CYP2D6 inhibitor 0.007
CYP2D6 substrate 0.332 CYP2E1 substrate 0.324
CYP3A4 inhibitor 0.008 CYP3A4 substrate 0.534


Excretion

Property Value Property Value
T1/2 0.892 CL 11.324


Toxicity

Property Value Property Value
hERG Blockers 0.001 Hepatotoxicity 0.547
Mutagenicity 0.022 Rat Oral Acute Toxicity 0.029
FDAMDD 0.049 Skin Sensitization 0.996
Carcinogenicity 0.033 Eye Corrosion 0.003
Eye Irritation 0.831 Respiratory Toxicity 0.104


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors -0.327 IGC50 2.721
LC50FM 3.299 LC50DM 3.54


Tox21 Pathway

Property Value Property Value
NR-AR 0.105 NR-AR-LBD 0.251
NR-AhR 0.323 NR-Aromatase 0.047
NR-ER 0.501 NR-ER-LBD 0.244
NR-PPAR-gamma 0.67 SR-ARE 0.032
SR-ATAD5 0.469 SR-HSE 0.079
SR-MMP 0.03 SR-p53 0.044


Similar covalent inhibitors

CI000032

Similarity Score: 0.57

CI001611

Similarity Score: 0.55

CI000052

Similarity Score: 0.52



Similar covalent drugs

No similar covalent drugs found for this compound.