1,6-Dibromohexane

Introduction

CAS No. :	629-03-8	MDL No. :	MFCD00000272
Formula :	C6H12Br2	Boiling Point :	-
Linear Structure Formula :	(C3H6Br)2	InChI Key :	SGRHVVLXEBNBDV-UHFFFAOYSA-N
M.W :	243.97	Pubchem ID :	12368
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	5
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.7
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) :	-5.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.76
Log Po/w (XLOGP3) :	3.17
Log Po/w (WLOGP) :	3.34
Log Po/w (MLOGP) :	3.61
Log Po/w (SILICOS-IT) :	3.09
Consensus Log Po/w :	3.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.02
Solubility :	0.233 mg/ml ; 0.000956 mol/l
Class :	Soluble
Log S (Ali) :	-2.84
Solubility :	0.352 mg/ml ; 0.00144 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.02
Solubility :	0.0234 mg/ml ; 0.0000957 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.16

Signal Word:	Danger	Class:	9
Precautionary Statements:	P273-P280-P305+P351+P338	UN#:	3082
Hazard Statements:	H302+H332-H317-H318-H411	Packing Group:	Ⅲ
GHS Pictogram:

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