Compound information

Natural Products
ZC752238
Molecular Formula
C12H15NO2S
Molecular Weight
237.08234972 g/mol
Structure
IUPAC Name
2-acetonylsulfanyl-N-(p-tolyl)acetamide
InChI
InChI=1S/C12H15NO2S/c1-9-3-5-11(6-4-9)13-12(15)8-16-7-10(2)14/h3-6H,7-8H2,1-2H3,(H,13,15)
InChI Key
VTUYDLJMOYYSBL-UHFFFAOYSA-N
SMILES
CC(=O)CSCC(=O)Nc1ccc(C)cc1
Source
ZINC000000148706

Warheads

Carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 16 Ring Count 1
Heteroatom Count 4 Rotatable Bond Count 5
Hydrogen Bond Acceptor Count 3 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 46.17 Å2 LogP 1.412
LogS -2.185 LogD 1.554


Absorption

Property Value Property Value
Pgp inhibitor 0.988 Pgp substrate 0.581
HIA 0.962 F20 % 0.993
F30 % 0.953 Caco-2 -5.046
MDCK -4.78


Distribution

Property Value Property Value
BBB Penetration 0.995 PPB 74.612
VD 0.804 Fu 0.751


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.954 CYP1A2 substrate 0.71
CYP2A6 substrate 0.778 CYP2B6 substrate 0.59
CYP2C19 inhibitor 0.595 CYP2C19 substrate 0.848
CYP2C8 substrate 0.856 CYP2C9 inhibitor 0.151
CYP2C9 substrate 0.991 CYP2D6 inhibitor 0.004
CYP2D6 substrate 0.927 CYP2E1 substrate 0.357
CYP3A4 inhibitor 0.044 CYP3A4 substrate 0.442


Excretion

Property Value Property Value
T1/2 0.868 CL 12.587


Toxicity

Property Value Property Value
hERG Blockers 0.011 Hepatotoxicity 0.995
Mutagenicity 0.131 Rat Oral Acute Toxicity 0.022
FDAMDD 0.26 Skin Sensitization 0.997
Carcinogenicity 0.614 Eye Corrosion 0.66
Eye Irritation 0.934 Respiratory Toxicity 0.025


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.524 IGC50 3.061
LC50FM 4.303 LC50DM 5.19


Tox21 Pathway

Property Value Property Value
NR-AR 0.128 NR-AR-LBD 0.203
NR-AhR 0.508 NR-Aromatase 0.042
NR-ER 0.531 NR-ER-LBD 0.261
NR-PPAR-gamma 0.586 SR-ARE 0.069
SR-ATAD5 0.488 SR-HSE 0.078
SR-MMP 0.028 SR-p53 0.343


Similar covalent inhibitors

CI000040

Similarity Score: 0.56

CI000134

Similarity Score: 0.51

CI001612

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.