Bismuth(III) tripotassium 2-hydroxypropane-1,2,3-tricarboxylate

Introduction

CAS No. :	57644-54-9	MDL No. :	MFCD02101411
Formula :	C12H10BiK3O14	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	704.47	Pubchem ID :	-
Synonyms :	Bismuth tripotassium dicitrate;Bismuth subcitrate;De-Nol;Bismuth subcitrate potassium;Gastrodenol;Duosol	Chemical Name :	Bismuth(III) tripotassium 2-hydroxypropane-1,2,3-tricarboxylate

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	10
Num. H-bond acceptors :	14.0
Num. H-bond donors :	2.0
Molar Refractivity :	63.29
TPSA :	281.24 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-13.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-3.73
Log Po/w (WLOGP) :	-10.51
Log Po/w (MLOGP) :	-2.77
Log Po/w (SILICOS-IT) :	-1.6
Consensus Log Po/w :	-3.72

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	4.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-1.2
Solubility :	44.7 mg/ml ; 0.0634 mol/l
Class :	Very soluble
Log S (Ali) :	-1.59
Solubility :	18.2 mg/ml ; 0.0259 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	1.71
Solubility :	36300.0 mg/ml ; 51.5 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.01

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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