1,10-Dibromodecane

Introduction

CAS No. :	4101-68-2	MDL No. :	MFCD00000222
Formula :	C10H20Br2	Boiling Point :	-
Linear Structure Formula :	Br(CH2)10Br	InChI Key :	GTQHJCOHNAFHRE-UHFFFAOYSA-N
M.W :	300.07	Pubchem ID :	221483
Synonyms :		Chemical Name :	1,10-Dibromodecane

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	9
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	65.92
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) :	-3.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.68
Log Po/w (XLOGP3) :	5.83
Log Po/w (WLOGP) :	4.9
Log Po/w (MLOGP) :	4.76
Log Po/w (SILICOS-IT) :	4.79
Consensus Log Po/w :	4.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.78
Solubility :	0.00499 mg/ml ; 0.0000166 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.6
Solubility :	0.000752 mg/ml ; 0.00000251 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.62
Solubility :	0.000718 mg/ml ; 0.00000239 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.56

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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