Compound information

Natural Products
ZC739758
Molecular Formula
C9H10BrNO
Molecular Weight
226.99457604 g/mol
Structure
IUPAC Name
2-bromo-N-(p-tolyl)acetamide
InChI
InChI=1S/C9H10BrNO/c1-7-2-4-8(5-3-7)11-9(12)6-10/h2-5H,6H2,1H3,(H,11,12)
InChI Key
PJQGCAMZLLGJBY-UHFFFAOYSA-N
SMILES
Cc1ccc(NC(=O)CBr)cc1
Source
ZINC000001555553

Warheads

Halohydrocarbon


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 2.181
LogS -2.943 LogD 2.235


Absorption

Property Value Property Value
Pgp inhibitor 0.36 Pgp substrate 0.001
HIA 0.963 F20 % 0.991
F30 % 0.966 Caco-2 -4.721
MDCK -4.44


Distribution

Property Value Property Value
BBB Penetration 0.998 PPB 73.91
VD 1.047 Fu 0.444


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.997 CYP1A2 substrate 0.757
CYP2A6 substrate 0.799 CYP2B6 substrate 0.534
CYP2C19 inhibitor 0.744 CYP2C19 substrate 0.838
CYP2C8 substrate 0.848 CYP2C9 inhibitor 0.29
CYP2C9 substrate 0.84 CYP2D6 inhibitor 0.011
CYP2D6 substrate 0.762 CYP2E1 substrate 0.856
CYP3A4 inhibitor 0.043 CYP3A4 substrate 0.725


Excretion

Property Value Property Value
T1/2 0.541 CL 11.429


Toxicity

Property Value Property Value
hERG Blockers 0.015 Hepatotoxicity 0.999
Mutagenicity 0.358 Rat Oral Acute Toxicity 0.818
FDAMDD 0.127 Skin Sensitization 0.997
Carcinogenicity 0.469 Eye Corrosion 1.0
Eye Irritation 0.981 Respiratory Toxicity 0.975


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.656 IGC50 4.174
LC50FM 4.486 LC50DM 5.784


Tox21 Pathway

Property Value Property Value
NR-AR 0.151 NR-AR-LBD 0.195
NR-AhR 0.886 NR-Aromatase 0.05
NR-ER 0.531 NR-ER-LBD 0.351
NR-PPAR-gamma 0.746 SR-ARE 0.723
SR-ATAD5 0.673 SR-HSE 0.394
SR-MMP 0.169 SR-p53 0.716


Similar covalent inhibitors

CI000040

Similarity Score: 0.66

CI000134

Similarity Score: 0.59

CI001612

Similarity Score: 0.59



Similar covalent drugs

No similar covalent drugs found for this compound.