1-(2-Bromo-4-chlorophenyl)propan-2-one

Introduction

CAS No. :	1305324-47-3	MDL No. :	MFCD18917733
Formula :	C9H8BrClO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HEYOJZQSPBKAGX-UHFFFAOYSA-N
M.W :	247.52	Pubchem ID :	71463750
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 :	53.93
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) :	-5.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.32
Log Po/w (XLOGP3) :	2.86
Log Po/w (WLOGP) :	3.23
Log Po/w (MLOGP) :	3.37
Log Po/w (SILICOS-IT) :	3.81
Consensus Log Po/w :	3.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.41
Solubility :	0.0953 mg/ml ; 0.000385 mol/l
Class :	Soluble
Log S (Ali) :	-2.88
Solubility :	0.328 mg/ml ; 0.00133 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 :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.69

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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