6-Bromo-2-naphthyl b-D-galactoside

Introduction

CAS No. :	15572-30-2	MDL No. :	MFCD00064182
Formula :	C16H17BrO6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NLRXQZJJCPRATR-LYYZXLFJSA-N
M.W :	385.21	Pubchem ID :	84995
Synonyms :		Chemical Name :	6-Bromo-2-naphthyl b-D-galactoside

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.38
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	4.0
Molar Refractivity :	85.79
TPSA :	99.38 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.36
Log Po/w (XLOGP3) :	1.45
Log Po/w (WLOGP) :	0.78
Log Po/w (MLOGP) :	0.5
Log Po/w (SILICOS-IT) :	0.96
Consensus Log Po/w :	1.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.27
Solubility :	0.209 mg/ml ; 0.000543 mol/l
Class :	Soluble
Log S (Ali) :	-3.14
Solubility :	0.277 mg/ml ; 0.00072 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.68
Solubility :	0.803 mg/ml ; 0.00208 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.32

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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