1,8-Dibromooctane

Introduction

CAS No. :	4549-32-0	MDL No. :	MFCD00000277
Formula :	C8H16Br2	Boiling Point :	-
Linear Structure Formula :	Br(CH2)8Br	InChI Key :	DKEGCUDAFWNSSO-UHFFFAOYSA-N
M.W :	272.02	Pubchem ID :	78310
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	7
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.31
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) :	-4.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.2
Log Po/w (XLOGP3) :	4.26
Log Po/w (WLOGP) :	4.12
Log Po/w (MLOGP) :	4.2
Log Po/w (SILICOS-IT) :	3.93
Consensus Log Po/w :	3.94

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.75
Solubility :	0.0486 mg/ml ; 0.000179 mol/l
Class :	Soluble
Log S (Ali) :	-3.97
Solubility :	0.029 mg/ml ; 0.000107 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.82
Solubility :	0.0041 mg/ml ; 0.0000151 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.36

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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