Compound information

Natural Products
ZC1089177
Molecular Formula
C12H11NO2S
Molecular Weight
233.051049592 g/mol
Structure
IUPAC Name
N-(2-naphthyl)ethenesulfonamide
InChI
InChI=1S/C12H11NO2S/c1-2-16(14,15)13-12-8-7-10-5-3-4-6-11(10)9-12/h2-9,13H,1H2
InChI Key
ZNEKNTIVOVZSKE-UHFFFAOYSA-N
SMILES
C=CS(=O)(=O)Nc1ccc2ccccc2c1
Source
ZINC000020068884

Warheads

Vinylsulfone


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 16 Ring Count 2
Heteroatom Count 4 Rotatable Bond Count 3
Hydrogen Bond Acceptor Count 2 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 46.17 Å2 LogP 2.136
LogS -3.488 LogD 1.364


Absorption

Property Value Property Value
Pgp inhibitor 0.312 Pgp substrate 0.005
HIA 0.962 F20 % 0.981
F30 % 0.909 Caco-2 -4.567
MDCK -4.881


Distribution

Property Value Property Value
BBB Penetration 0.878 PPB 50.431
VD 1.454 Fu 0.808


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.992 CYP1A2 substrate 0.683
CYP2A6 substrate 0.663 CYP2B6 substrate 0.729
CYP2C19 inhibitor 0.276 CYP2C19 substrate 0.86
CYP2C8 substrate 0.691 CYP2C9 inhibitor 0.565
CYP2C9 substrate 1.0 CYP2D6 inhibitor 0.248
CYP2D6 substrate 0.678 CYP2E1 substrate 0.897
CYP3A4 inhibitor 0.268 CYP3A4 substrate 0.078


Excretion

Property Value Property Value
T1/2 0.19 CL 2.506


Toxicity

Property Value Property Value
hERG Blockers 0.007 Hepatotoxicity 0.89
Mutagenicity 0.009 Rat Oral Acute Toxicity 0.055
FDAMDD 0.086 Skin Sensitization 0.725
Carcinogenicity 0.082 Eye Corrosion 0.004
Eye Irritation 0.944 Respiratory Toxicity 0.091


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 1.06 IGC50 3.794
LC50FM 4.276 LC50DM 4.894


Tox21 Pathway

Property Value Property Value
NR-AR 0.276 NR-AR-LBD 0.332
NR-AhR 0.11 NR-Aromatase 0.042
NR-ER 0.732 NR-ER-LBD 0.319
NR-PPAR-gamma 0.568 SR-ARE 0.124
SR-ATAD5 0.401 SR-HSE 0.057
SR-MMP 0.131 SR-p53 0.101


Similar covalent inhibitors

CI005892

Similarity Score: 1.00

CI005889

Similarity Score: 0.70

CI005895

Similarity Score: 0.65

CI005898

Similarity Score: 0.63

CI008027

Similarity Score: 0.55

CI005897

Similarity Score: 0.54

CI005893

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.