Ethyl 6-bromohexanoate

Introduction

CAS No. :	25542-62-5	MDL No. :	MFCD00000270
Formula :	C8H15BrO2	Boiling Point :	-
Linear Structure Formula :	Br(CH2)5COOCH2CH3	InChI Key :	DXBULVYHTICWKT-UHFFFAOYSA-N
M.W :	223.11	Pubchem ID :	117544
Synonyms :		Chemical Name :	Ethyl 6-bromohexanoate

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	7
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.72
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) :	-5.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.8
Log Po/w (XLOGP3) :	2.53
Log Po/w (WLOGP) :	2.5
Log Po/w (MLOGP) :	2.43
Log Po/w (SILICOS-IT) :	2.55
Consensus Log Po/w :	2.56

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.36
Solubility :	0.985 mg/ml ; 0.00441 mol/l
Class :	Soluble
Log S (Ali) :	-2.73
Solubility :	0.417 mg/ml ; 0.00187 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.25
Solubility :	0.127 mg/ml ; 0.000569 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.34

Signal Word:	Danger	Class:	3
Precautionary Statements:	P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P403+P235	UN#:	3272
Hazard Statements:	H225-H315-H319	Packing Group:	Ⅲ
GHS Pictogram:

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