Compound information

Natural Products
ZC739711
Molecular Formula
C8H8BrNO
Molecular Weight
212.978925976 g/mol
Structure
IUPAC Name
2-bromo-N-phenyl-acetamide
InChI
InChI=1S/C8H8BrNO/c9-6-8(11)10-7-4-2-1-3-5-7/h1-5H,6H2,(H,10,11)
InChI Key
DCPLOIFDMMEBQZ-UHFFFAOYSA-N
SMILES
O=C(CBr)Nc1ccccc1
Source
ZINC000001672991

Warheads

Halohydrocarbon


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 11 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 1.602
LogS -2.28 LogD 1.725


Absorption

Property Value Property Value
Pgp inhibitor 0.092 Pgp substrate 0.001
HIA 0.924 F20 % 0.988
F30 % 0.887 Caco-2 -4.775
MDCK -4.894


Distribution

Property Value Property Value
BBB Penetration 0.998 PPB 62.454
VD 0.628 Fu 0.363


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.999 CYP1A2 substrate 0.657
CYP2A6 substrate 0.88 CYP2B6 substrate 0.623
CYP2C19 inhibitor 0.532 CYP2C19 substrate 0.742
CYP2C8 substrate 0.712 CYP2C9 inhibitor 0.045
CYP2C9 substrate 0.106 CYP2D6 inhibitor 0.054
CYP2D6 substrate 0.289 CYP2E1 substrate 0.895
CYP3A4 inhibitor 0.006 CYP3A4 substrate 0.609


Excretion

Property Value Property Value
T1/2 0.692 CL 10.532


Toxicity

Property Value Property Value
hERG Blockers 0.005 Hepatotoxicity 0.997
Mutagenicity 0.31 Rat Oral Acute Toxicity 0.909
FDAMDD 0.049 Skin Sensitization 0.998
Carcinogenicity 0.472 Eye Corrosion 1.0
Eye Irritation 0.98 Respiratory Toxicity 0.983


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.579 IGC50 4.038
LC50FM 4.355 LC50DM 5.542


Tox21 Pathway

Property Value Property Value
NR-AR 0.162 NR-AR-LBD 0.184
NR-AhR 0.789 NR-Aromatase 0.055
NR-ER 0.571 NR-ER-LBD 0.364
NR-PPAR-gamma 0.681 SR-ARE 0.653
SR-ATAD5 0.669 SR-HSE 0.377
SR-MMP 0.051 SR-p53 0.574


Similar covalent inhibitors

CI000032

Similarity Score: 0.63

CI000052

Similarity Score: 0.57

CI001611

Similarity Score: 0.55

CI000012

Similarity Score: 0.53



Similar covalent drugs

No similar covalent drugs found for this compound.