Compound information

Natural Products
ZC2163142
Molecular Formula
C15H16N2OS
Molecular Weight
272.098334132 g/mol
Structure
IUPAC Name
N-[4-(1-methyl-1-phenyl-ethyl)thiazol-2-yl]prop-2-enamide
InChI
InChI=1S/C15H16N2OS/c1-4-13(18)17-14-16-12(10-19-14)15(2,3)11-8-6-5-7-9-11/h4-10H,1H2,2-3H3,(H,16,17,18)
InChI Key
PLMNCURQSSGOJF-UHFFFAOYSA-N
SMILES
C=CC(=O)Nc1nc(C(C)(C)c2ccccc2)cs1
Source
ZINC001775997688

Warheads

Acrylamide


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 19 Ring Count 2
Heteroatom Count 4 Rotatable Bond Count 4
Hydrogen Bond Acceptor Count 3 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 41.99 Å2 LogP 3.859
LogS -4.634 LogD 4.384


Absorption

Property Value Property Value
Pgp inhibitor 0.913 Pgp substrate 0.982
HIA 0.886 F20 % 0.971
F30 % 0.3 Caco-2 -4.812
MDCK -4.566


Distribution

Property Value Property Value
BBB Penetration 0.025 PPB 99.64
VD 0.573 Fu 1.998


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.939 CYP1A2 substrate 0.566
CYP2A6 substrate 0.693 CYP2B6 substrate 0.782
CYP2C19 inhibitor 0.808 CYP2C19 substrate 0.891
CYP2C8 substrate 0.773 CYP2C9 inhibitor 0.879
CYP2C9 substrate 0.133 CYP2D6 inhibitor 0.004
CYP2D6 substrate 0.493 CYP2E1 substrate 0.454
CYP3A4 inhibitor 0.027 CYP3A4 substrate 0.993


Excretion

Property Value Property Value
T1/2 0.207 CL 7.746


Toxicity

Property Value Property Value
hERG Blockers 0.021 Hepatotoxicity 0.653
Mutagenicity 0.0 Rat Oral Acute Toxicity 0.011
FDAMDD 0.283 Skin Sensitization 0.997
Carcinogenicity 0.037 Eye Corrosion 0.004
Eye Irritation 0.769 Respiratory Toxicity 0.57


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.824 IGC50 3.527
LC50FM 5.63 LC50DM 5.505


Tox21 Pathway

Property Value Property Value
NR-AR 0.229 NR-AR-LBD 0.348
NR-AhR 0.916 NR-Aromatase 0.086
NR-ER 0.658 NR-ER-LBD 0.582
NR-PPAR-gamma 0.882 SR-ARE 0.883
SR-ATAD5 0.699 SR-HSE 0.565
SR-MMP 0.979 SR-p53 0.837


Similar covalent inhibitors

CI005186

Similarity Score: 0.59

CI005196

Similarity Score: 0.52

CI005183

Similarity Score: 0.51

CI005198

Similarity Score: 0.51

CI005199

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.