2-Bromo-1-(p-tolyl)ethanone

Introduction

CAS No. :	619-41-0	MDL No. :	MFCD00000203
Formula :	C9H9BrO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KRVGXFREOJHJAX-UHFFFAOYSA-N
M.W :	213.07	Pubchem ID :	69272
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.47
TPSA :	17.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.01
Log Po/w (XLOGP3) :	2.55
Log Po/w (WLOGP) :	2.57
Log Po/w (MLOGP) :	2.55
Log Po/w (SILICOS-IT) :	3.17
Consensus Log Po/w :	2.57

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.04
Solubility :	0.195 mg/ml ; 0.000914 mol/l
Class :	Soluble
Log S (Ali) :	-2.56
Solubility :	0.593 mg/ml ; 0.00278 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.0
Solubility :	0.0215 mg/ml ; 0.000101 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.5

Signal Word:	Danger	Class:	8,6.1
Precautionary Statements:	P261-P264-P280-P301+P310+P330-P305+P351+P338+P310-P403+P233	UN#:	2923
Hazard Statements:	H301+H311+H331-H315-H318	Packing Group:	Ⅲ
GHS Pictogram:

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