Compound information

Natural Products
ZC1626017
Molecular Formula
C11H11BrO
Molecular Weight
237.999327072 g/mol
Structure
IUPAC Name
2-bromo-1-(4-cyclopropylphenyl)ethanone
InChI
InChI=1S/C11H11BrO/c12-7-11(13)10-5-3-9(4-6-10)8-1-2-8/h3-6,8H,1-2,7H2
InChI Key
YIPSEYWLPHHHND-UHFFFAOYSA-N
SMILES
O=C(CBr)c1ccc(C2CC2)cc1
Source
ZINC000306696894

Warheads

Cyclopropane


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 13 Ring Count 2
Heteroatom Count 2 Rotatable Bond Count 3
Hydrogen Bond Acceptor Count 1 Hydrogen Bond Donor Count 0
Topological Polar Surface Area 17.07 Å2 LogP 3.346
LogS -3.907 LogD 2.653


Absorption

Property Value Property Value
Pgp inhibitor 0.037 Pgp substrate 0.013
HIA 0.963 F20 % 0.993
F30 % 0.979 Caco-2 -4.303
MDCK -4.486


Distribution

Property Value Property Value
BBB Penetration 0.99 PPB 84.923
VD 1.491 Fu 0.936


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.993 CYP1A2 substrate 0.412
CYP2A6 substrate 0.794 CYP2B6 substrate 0.703
CYP2C19 inhibitor 0.833 CYP2C19 substrate 0.675
CYP2C8 substrate 0.635 CYP2C9 inhibitor 0.621
CYP2C9 substrate 0.339 CYP2D6 inhibitor 0.255
CYP2D6 substrate 0.374 CYP2E1 substrate 0.223
CYP3A4 inhibitor 0.023 CYP3A4 substrate 0.381


Excretion

Property Value Property Value
T1/2 0.362 CL 5.94


Toxicity

Property Value Property Value
hERG Blockers 0.261 Hepatotoxicity 0.995
Mutagenicity 0.231 Rat Oral Acute Toxicity 0.779
FDAMDD 0.295 Skin Sensitization 0.996
Carcinogenicity 0.916 Eye Corrosion 1.0
Eye Irritation 0.985 Respiratory Toxicity 0.99


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 2.44 IGC50 5.58
LC50FM 5.635 LC50DM 5.858


Tox21 Pathway

Property Value Property Value
NR-AR 0.302 NR-AR-LBD 0.325
NR-AhR 0.267 NR-Aromatase 0.035
NR-ER 0.771 NR-ER-LBD 0.614
NR-PPAR-gamma 0.649 SR-ARE 0.862
SR-ATAD5 0.792 SR-HSE 0.739
SR-MMP 0.062 SR-p53 0.611


Similar covalent inhibitors

CI000009

Similarity Score: 0.55

CI002419

Similarity Score: 0.55

CI000067

Similarity Score: 0.53

CI002416

Similarity Score: 0.53

CI002418

Similarity Score: 0.53

CI000018

Similarity Score: 0.52



Similar covalent drugs

No similar covalent drugs found for this compound.