Compound information

Natural Products
ZC1084316
Molecular Formula
C13H17NO2
Molecular Weight
219.125928784 g/mol
Structure
IUPAC Name
4,4-dimethyl-3-oxo-N-phenyl-pentanamide
InChI
InChI=1S/C13H17NO2/c1-13(2,3)11(15)9-12(16)14-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H,14,16)
InChI Key
XVEPKNMOJLPFCN-UHFFFAOYSA-N
SMILES
CC(C)(C)C(=O)CC(=O)Nc1ccccc1
Source
ZINC000000363057

Warheads

Carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 16 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 1.902
LogS -2.749 LogD 2.134


Absorption

Property Value Property Value
Pgp inhibitor 0.991 Pgp substrate 0.909
HIA 0.957 F20 % 0.984
F30 % 0.876 Caco-2 -4.722
MDCK -5.52


Distribution

Property Value Property Value
BBB Penetration 0.995 PPB 54.864
VD 1.13 Fu 0.358


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.876 CYP1A2 substrate 0.421
CYP2A6 substrate 0.765 CYP2B6 substrate 0.709
CYP2C19 inhibitor 0.442 CYP2C19 substrate 0.809
CYP2C8 substrate 0.721 CYP2C9 inhibitor 0.145
CYP2C9 substrate 0.882 CYP2D6 inhibitor 0.008
CYP2D6 substrate 0.378 CYP2E1 substrate 0.655
CYP3A4 inhibitor 0.007 CYP3A4 substrate 0.864


Excretion

Property Value Property Value
T1/2 0.864 CL 10.747


Toxicity

Property Value Property Value
hERG Blockers 0.016 Hepatotoxicity 0.977
Mutagenicity 0.013 Rat Oral Acute Toxicity 0.057
FDAMDD 0.183 Skin Sensitization 0.999
Carcinogenicity 0.119 Eye Corrosion 0.836
Eye Irritation 0.882 Respiratory Toxicity 0.344


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors -0.105 IGC50 2.867
LC50FM 3.938 LC50DM 4.154


Tox21 Pathway

Property Value Property Value
NR-AR 0.104 NR-AR-LBD 0.245
NR-AhR 0.259 NR-Aromatase 0.045
NR-ER 0.534 NR-ER-LBD 0.415
NR-PPAR-gamma 0.594 SR-ARE 0.044
SR-ATAD5 0.381 SR-HSE 0.11
SR-MMP 0.743 SR-p53 0.049


Similar covalent inhibitors

CI000032

Similarity Score: 0.55

CI001611

Similarity Score: 0.53



Similar covalent drugs

No similar covalent drugs found for this compound.