Compound information

Natural Products
ZC1072969
Molecular Formula
C9H8BrNO
Molecular Weight
224.978925976 g/mol
Structure
IUPAC Name
N-(4-bromophenyl)prop-2-enamide
InChI
InChI=1S/C9H8BrNO/c1-2-9(12)11-8-5-3-7(10)4-6-8/h2-6H,1H2,(H,11,12)
InChI Key
ZSBLNRQSHLZWNV-UHFFFAOYSA-N
SMILES
C=CC(=O)Nc1ccc(Br)cc1
Source
ZINC000000454029

Warheads

Acrylamide


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 12 Ring Count 1
Heteroatom Count 3 Rotatable Bond Count 2
Hydrogen Bond Acceptor Count 1 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 29.1 Å2 LogP 2.934
LogS -3.187 LogD 2.849


Absorption

Property Value Property Value
Pgp inhibitor 0.047 Pgp substrate 0.874
HIA 0.962 F20 % 0.992
F30 % 0.895 Caco-2 -4.384
MDCK -4.658


Distribution

Property Value Property Value
BBB Penetration 0.981 PPB 94.148
VD 0.37 Fu 1.413


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.999 CYP1A2 substrate 0.73
CYP2A6 substrate 0.735 CYP2B6 substrate 0.521
CYP2C19 inhibitor 0.736 CYP2C19 substrate 0.769
CYP2C8 substrate 0.797 CYP2C9 inhibitor 0.058
CYP2C9 substrate 0.379 CYP2D6 inhibitor 0.041
CYP2D6 substrate 0.819 CYP2E1 substrate 0.969
CYP3A4 inhibitor 0.006 CYP3A4 substrate 0.802


Excretion

Property Value Property Value
T1/2 0.338 CL 8.362


Toxicity

Property Value Property Value
hERG Blockers 0.005 Hepatotoxicity 0.998
Mutagenicity 0.0 Rat Oral Acute Toxicity 0.199
FDAMDD 0.364 Skin Sensitization 0.989
Carcinogenicity 0.293 Eye Corrosion 0.995
Eye Irritation 0.945 Respiratory Toxicity 0.155


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.942 IGC50 3.808
LC50FM 4.612 LC50DM 5.381


Tox21 Pathway

Property Value Property Value
NR-AR 0.12 NR-AR-LBD 0.236
NR-AhR 0.722 NR-Aromatase 0.078
NR-ER 0.451 NR-ER-LBD 0.424
NR-PPAR-gamma 0.8 SR-ARE 0.865
SR-ATAD5 0.598 SR-HSE 0.315
SR-MMP 0.507 SR-p53 0.733


Similar covalent inhibitors

CI000093

Similarity Score: 1.00

CI000092

Similarity Score: 0.66

CI000171

Similarity Score: 0.66

CI000087

Similarity Score: 0.64

CI000717

Similarity Score: 0.62

CI000064

Similarity Score: 0.59

CI000645

Similarity Score: 0.59

CI000065

Similarity Score: 0.58

CI000800

Similarity Score: 0.58

CI000799

Similarity Score: 0.56

CI004831

Similarity Score: 0.55

CI001203

Similarity Score: 0.55

CI001282

Similarity Score: 0.54

CI000655

Similarity Score: 0.52



Similar covalent drugs

No similar covalent drugs found for this compound.