2-Bromo-1-(4-chloro-3-methylphenyl)ethan-1-one

Introduction

CAS No. :	205178-80-9	MDL No. :	MFCD00051586
Formula :	C9H8BrClO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LUCPZLPBUCDKQE-UHFFFAOYSA-N
M.W :	247.52	Pubchem ID :	592802
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
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 :	54.48
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 :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.2
Log Po/w (XLOGP3) :	3.82
Log Po/w (WLOGP) :	3.23
Log Po/w (MLOGP) :	3.1
Log Po/w (SILICOS-IT) :	3.81
Consensus Log Po/w :	3.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.02
Solubility :	0.0237 mg/ml ; 0.0000957 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.87
Solubility :	0.0331 mg/ml ; 0.000134 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.61
Solubility :	0.00605 mg/ml ; 0.0000244 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.74

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3261
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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