5-Bromo-4-chloro-3-indolyl-b-D-glucuronide sodium salt

Introduction

CAS No. :	129541-41-9	MDL No. :	MFCD00135782
Formula :	C14H12BrClNNaO7	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	444.59	Pubchem ID :	-
Synonyms :	X-Gluc sodium	Chemical Name :	5-Bromo-4-chloro-3-indolyl-b-D-glucuronide sodium salt

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.36
Num. rotatable bonds :	3
Num. H-bond acceptors :	7.0
Num. H-bond donors :	4.0
Molar Refractivity :	83.82
TPSA :	135.07 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) :	-7.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-10.91
Log Po/w (XLOGP3) :	1.46
Log Po/w (WLOGP) :	-0.48
Log Po/w (MLOGP) :	-0.02
Log Po/w (SILICOS-IT) :	0.7
Consensus Log Po/w :	-1.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.58
Solubility :	0.116 mg/ml ; 0.00026 mol/l
Class :	Soluble
Log S (Ali) :	-3.9
Solubility :	0.0556 mg/ml ; 0.000125 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.02
Solubility :	4.26 mg/ml ; 0.00957 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.27

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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