8-Bromo-1-octene

Introduction

CAS No. :	2695-48-9	MDL No. :	MFCD00000275
Formula :	C8H15Br	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SNMOMUYLFLGQQS-UHFFFAOYSA-N
M.W :	191.11	Pubchem ID :	75907
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	6
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.97
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) :	-4.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.9
Log Po/w (XLOGP3) :	3.89
Log Po/w (WLOGP) :	3.52
Log Po/w (MLOGP) :	3.62
Log Po/w (SILICOS-IT) :	3.29
Consensus Log Po/w :	3.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.08
Solubility :	0.159 mg/ml ; 0.000833 mol/l
Class :	Soluble
Log S (Ali) :	-3.59
Solubility :	0.0494 mg/ml ; 0.000258 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.61
Solubility :	0.047 mg/ml ; 0.000246 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.94

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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