Compound information

Natural Products
ZC190552
Molecular Formula
C11H13NO2
Molecular Weight
191.094628656 g/mol
Structure
IUPAC Name
4-oxo-N-phenyl-pentanamide
InChI
InChI=1S/C11H13NO2/c1-9(13)7-8-11(14)12-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,12,14)
InChI Key
WQHISVSCPPPQMY-UHFFFAOYSA-N
SMILES
CC(=O)CCC(=O)Nc1ccccc1
Source
ZINC000019801693

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 0.736
LogS -1.596 LogD 1.033


Absorption

Property Value Property Value
Pgp inhibitor 0.987 Pgp substrate 0.012
HIA 0.96 F20 % 0.992
F30 % 0.342 Caco-2 -4.65
MDCK -4.555


Distribution

Property Value Property Value
BBB Penetration 0.998 PPB 49.092
VD 0.612 Fu 0.309


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.828 CYP1A2 substrate 0.437
CYP2A6 substrate 0.303 CYP2B6 substrate 0.432
CYP2C19 inhibitor 0.157 CYP2C19 substrate 0.672
CYP2C8 substrate 0.692 CYP2C9 inhibitor 0.012
CYP2C9 substrate 0.017 CYP2D6 inhibitor 0.021
CYP2D6 substrate 0.151 CYP2E1 substrate 0.333
CYP3A4 inhibitor 0.003 CYP3A4 substrate 0.152


Excretion

Property Value Property Value
T1/2 0.817 CL 8.85


Toxicity

Property Value Property Value
hERG Blockers 0.017 Hepatotoxicity 0.757
Mutagenicity 0.009 Rat Oral Acute Toxicity 0.02
FDAMDD 0.082 Skin Sensitization 0.083
Carcinogenicity 0.06 Eye Corrosion 0.002
Eye Irritation 0.884 Respiratory Toxicity 0.049


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors -0.051 IGC50 2.183
LC50FM 3.102 LC50DM 3.496


Tox21 Pathway

Property Value Property Value
NR-AR 0.101 NR-AR-LBD 0.206
NR-AhR 0.051 NR-Aromatase 0.047
NR-ER 0.457 NR-ER-LBD 0.244
NR-PPAR-gamma 0.435 SR-ARE 0.033
SR-ATAD5 0.411 SR-HSE 0.072
SR-MMP 0.014 SR-p53 0.026


Similar covalent inhibitors

CI000012

Similarity Score: 0.58

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.