6-Bromohexan-2-one

Introduction

CAS No. :	10226-29-6	MDL No. :	MFCD00044891
Formula :	C6H11BrO	Boiling Point :	-
Linear Structure Formula :	Br(CH2)4COCH3	InChI Key :	CZGOECYPTLSLNI-UHFFFAOYSA-N
M.W :	179.05	Pubchem ID :	25061
Synonyms :		Chemical Name :	6-Bromohexan-2-one

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	4
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.03
TPSA :	17.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.02
Log Po/w (XLOGP3) :	1.36
Log Po/w (WLOGP) :	2.14
Log Po/w (MLOGP) :	1.91
Log Po/w (SILICOS-IT) :	2.09
Consensus Log Po/w :	1.9

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.54
Solubility :	5.13 mg/ml ; 0.0286 mol/l
Class :	Very soluble
Log S (Ali) :	-1.32
Solubility :	8.55 mg/ml ; 0.0478 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.69
Solubility :	0.37 mg/ml ; 0.00207 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.62

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319	Packing Group:	N/A
GHS Pictogram:

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