1,12-Dibromododecane

Introduction

CAS No. :	3344-70-5	MDL No. :	MFCD00000226
Formula :	C12H24Br2	Boiling Point :	-
Linear Structure Formula :	Br(CH2)12Br	InChI Key :	ZJJATABWMGVVRZ-UHFFFAOYSA-N
M.W :	328.13	Pubchem ID :	18766
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	11
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	75.54
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.04
Log Po/w (XLOGP3) :	6.91
Log Po/w (WLOGP) :	5.68
Log Po/w (MLOGP) :	5.28
Log Po/w (SILICOS-IT) :	5.66
Consensus Log Po/w :	5.51

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.5
Solubility :	0.00103 mg/ml ; 0.00000315 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.72
Solubility :	0.0000623 mg/ml ; 0.00000019 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.42
Solubility :	0.000126 mg/ml ; 0.000000384 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.76

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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