Compound information

Natural Products
ZC757616
Molecular Formula
C12H15NO2
Molecular Weight
205.11027872 g/mol
Structure
IUPAC Name
3-oxo-N-phenyl-hexanamide
InChI
InChI=1S/C12H15NO2/c1-2-6-11(14)9-12(15)13-10-7-4-3-5-8-10/h3-5,7-8H,2,6,9H2,1H3,(H,13,15)
InChI Key
NMKOPQKZWILKQU-UHFFFAOYSA-N
SMILES
CCCC(=O)CC(=O)Nc1ccccc1
Source
ZINC000001584768

Warheads

Carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 15 Ring Count 1
Heteroatom Count 3 Rotatable Bond Count 5
Hydrogen Bond Acceptor Count 2 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 46.17 Å2 LogP 1.757
LogS -2.237 LogD 1.449


Absorption

Property Value Property Value
Pgp inhibitor 0.989 Pgp substrate 0.024
HIA 0.959 F20 % 0.991
F30 % 0.92 Caco-2 -4.6
MDCK -4.785


Distribution

Property Value Property Value
BBB Penetration 0.992 PPB 42.036
VD 0.585 Fu 0.223


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.353 CYP1A2 substrate 0.562
CYP2A6 substrate 0.688 CYP2B6 substrate 0.638
CYP2C19 inhibitor 0.407 CYP2C19 substrate 0.864
CYP2C8 substrate 0.686 CYP2C9 inhibitor 0.169
CYP2C9 substrate 0.381 CYP2D6 inhibitor 0.01
CYP2D6 substrate 0.233 CYP2E1 substrate 0.31
CYP3A4 inhibitor 0.01 CYP3A4 substrate 0.472


Excretion

Property Value Property Value
T1/2 0.861 CL 11.158


Toxicity

Property Value Property Value
hERG Blockers 0.002 Hepatotoxicity 0.745
Mutagenicity 0.008 Rat Oral Acute Toxicity 0.029
FDAMDD 0.084 Skin Sensitization 0.996
Carcinogenicity 0.031 Eye Corrosion 0.002
Eye Irritation 0.683 Respiratory Toxicity 0.139


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors -0.467 IGC50 2.928
LC50FM 3.574 LC50DM 3.795


Tox21 Pathway

Property Value Property Value
NR-AR 0.105 NR-AR-LBD 0.236
NR-AhR 0.217 NR-Aromatase 0.045
NR-ER 0.5 NR-ER-LBD 0.229
NR-PPAR-gamma 0.665 SR-ARE 0.03
SR-ATAD5 0.509 SR-HSE 0.083
SR-MMP 0.035 SR-p53 0.058


Similar covalent inhibitors

CI000032

Similarity Score: 0.53

CI001611

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.