Methyl 6-bromohexanoate

Introduction

CAS No. :	14273-90-6	MDL No. :	MFCD00187528
Formula :	C7H13BrO2	Boiling Point :	-
Linear Structure Formula :	CH3CO2(CH2)5Br	InChI Key :	KYLVAMSNNZMHSX-UHFFFAOYSA-N
M.W :	209.08	Pubchem ID :	4170292
Synonyms :		Chemical Name :	Methyl 6-bromohexanoate

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	6
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.92
TPSA :	26.3 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) :	-6.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.57
Log Po/w (XLOGP3) :	1.88
Log Po/w (WLOGP) :	2.11
Log Po/w (MLOGP) :	2.12
Log Po/w (SILICOS-IT) :	2.14
Consensus Log Po/w :	2.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.92
Solubility :	2.49 mg/ml ; 0.0119 mol/l
Class :	Very soluble
Log S (Ali) :	-2.05
Solubility :	1.84 mg/ml ; 0.00882 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.84
Solubility :	0.303 mg/ml ; 0.00145 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.2

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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