6-Bromo-1-hexene

Introduction

CAS No. :	2695-47-8	MDL No. :	MFCD00000269
Formula :	C6H11Br	Boiling Point :	-
Linear Structure Formula :	CH2CHCH2CH2CH2CH2Br	InChI Key :	RIMXEJYJXDBLIE-UHFFFAOYSA-N
M.W :	163.06	Pubchem ID :	75906
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	4
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	38.35
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-5.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.46
Log Po/w (XLOGP3) :	2.81
Log Po/w (WLOGP) :	2.74
Log Po/w (MLOGP) :	2.98
Log Po/w (SILICOS-IT) :	2.43
Consensus Log Po/w :	2.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.36
Solubility :	0.716 mg/ml ; 0.00439 mol/l
Class :	Soluble
Log S (Ali) :	-2.47
Solubility :	0.556 mg/ml ; 0.00341 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.79
Solubility :	0.266 mg/ml ; 0.00163 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.63

Signal Word:	Danger	Class:	3
Precautionary Statements:	P201-P202-P210-P233-P240-P241-P242-P243-P261-P264-P271-P280-P303+P361+P353-P304+P340+P312-P305+P351+P338-P308+P313-P332+P313-P337+P313-P370+P378-P403+P233-P403+P235-P405-P501	UN#:	1993
Hazard Statements:	H226-H315-H319-H335-H360	Packing Group:	Ⅲ
GHS Pictogram:

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