Compound information

Natural Products
ZC772357
Molecular Formula
C12H15NO2
Molecular Weight
205.11027872 g/mol
Structure
IUPAC Name
4-methyl-3-oxo-N-phenyl-pentanamide
InChI
InChI=1S/C12H15NO2/c1-9(2)11(14)8-12(15)13-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,13,15)
InChI Key
ADHRFDCBLJVNFO-UHFFFAOYSA-N
SMILES
CC(C)C(=O)CC(=O)Nc1ccccc1
Source
ZINC000002508337

Warheads

Carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 15 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 1.803
LogS -1.931 LogD 1.273


Absorption

Property Value Property Value
Pgp inhibitor 0.993 Pgp substrate 0.089
HIA 0.956 F20 % 0.99
F30 % 0.944 Caco-2 -4.771
MDCK -5.317


Distribution

Property Value Property Value
BBB Penetration 0.992 PPB 52.757
VD 0.774 Fu 0.682


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.985 CYP1A2 substrate 0.537
CYP2A6 substrate 0.67 CYP2B6 substrate 0.596
CYP2C19 inhibitor 0.448 CYP2C19 substrate 0.777
CYP2C8 substrate 0.71 CYP2C9 inhibitor 0.054
CYP2C9 substrate 0.582 CYP2D6 inhibitor 0.007
CYP2D6 substrate 0.109 CYP2E1 substrate 0.399
CYP3A4 inhibitor 0.004 CYP3A4 substrate 0.825


Excretion

Property Value Property Value
T1/2 0.88 CL 11.45


Toxicity

Property Value Property Value
hERG Blockers 0.0 Hepatotoxicity 0.67
Mutagenicity 0.012 Rat Oral Acute Toxicity 0.037
FDAMDD 0.023 Skin Sensitization 0.996
Carcinogenicity 0.086 Eye Corrosion 0.005
Eye Irritation 0.794 Respiratory Toxicity 0.014


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors -0.168 IGC50 2.557
LC50FM 3.699 LC50DM 3.695


Tox21 Pathway

Property Value Property Value
NR-AR 0.098 NR-AR-LBD 0.209
NR-AhR 0.235 NR-Aromatase 0.047
NR-ER 0.484 NR-ER-LBD 0.287
NR-PPAR-gamma 0.562 SR-ARE 0.024
SR-ATAD5 0.406 SR-HSE 0.076
SR-MMP 0.198 SR-p53 0.031


Similar covalent inhibitors

CI000032

Similarity Score: 0.55

CI001611

Similarity Score: 0.53



Similar covalent drugs

No similar covalent drugs found for this compound.