Compound information

Natural Products
ZC1071941
Molecular Formula
C10H8N2OS2
Molecular Weight
236.007804876 g/mol
Structure
IUPAC Name
N-[4-(2-thienyl)thiazol-2-yl]prop-2-enamide
InChI
InChI=1S/C10H8N2OS2/c1-2-9(13)12-10-11-7(6-15-10)8-4-3-5-14-8/h2-6H,1H2,(H,11,12,13)
InChI Key
MLMVHPZCFGSWIV-UHFFFAOYSA-N
SMILES
C=CC(=O)Nc1nc(-c2cccs2)cs1
Source
ZINC001775997616

Warheads

Acrylamide


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 15 Ring Count 2
Heteroatom Count 5 Rotatable Bond Count 3
Hydrogen Bond Acceptor Count 4 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 41.99 Å2 LogP 3.127
LogS -3.95 LogD 4.022


Absorption

Property Value Property Value
Pgp inhibitor 0.148 Pgp substrate 0.012
HIA 0.96 F20 % 0.994
F30 % 0.522 Caco-2 -4.586
MDCK -4.58


Distribution

Property Value Property Value
BBB Penetration 0.055 PPB 94.667
VD 0.504 Fu 1.484


Metabolism

Property Value Property Value
CYP1A2 inhibitor 1.0 CYP1A2 substrate 0.675
CYP2A6 substrate 0.568 CYP2B6 substrate 0.713
CYP2C19 inhibitor 0.831 CYP2C19 substrate 0.735
CYP2C8 substrate 0.554 CYP2C9 inhibitor 0.867
CYP2C9 substrate 0.022 CYP2D6 inhibitor 0.005
CYP2D6 substrate 0.455 CYP2E1 substrate 0.522
CYP3A4 inhibitor 0.128 CYP3A4 substrate 0.924


Excretion

Property Value Property Value
T1/2 0.343 CL 7.633


Toxicity

Property Value Property Value
hERG Blockers 0.152 Hepatotoxicity 0.282
Mutagenicity 0.005 Rat Oral Acute Toxicity 0.005
FDAMDD 0.27 Skin Sensitization 0.959
Carcinogenicity 0.011 Eye Corrosion 0.006
Eye Irritation 0.536 Respiratory Toxicity 0.935


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.333 IGC50 3.709
LC50FM 5.745 LC50DM 5.513


Tox21 Pathway

Property Value Property Value
NR-AR 0.732 NR-AR-LBD 0.513
NR-AhR 0.96 NR-Aromatase 0.071
NR-ER 0.732 NR-ER-LBD 0.604
NR-PPAR-gamma 0.915 SR-ARE 0.941
SR-ATAD5 0.882 SR-HSE 0.709
SR-MMP 0.972 SR-p53 0.845


Similar covalent inhibitors

CI005186

Similarity Score: 0.67

CI005196

Similarity Score: 0.62

CI005183

Similarity Score: 0.61

CI005197

Similarity Score: 0.61

CI005199

Similarity Score: 0.61

CI005179

Similarity Score: 0.60

CI005180

Similarity Score: 0.60

CI005181

Similarity Score: 0.60

CI005195

Similarity Score: 0.60

CI005182

Similarity Score: 0.58

CI005198

Similarity Score: 0.57

CI005178

Similarity Score: 0.56

CI005177

Similarity Score: 0.52



Similar covalent drugs

No similar covalent drugs found for this compound.