2,7-Dihydroxybenzo[d][1,3,2]dioxabismole-5-carboxylic acid

Introduction

CAS No. :	99-26-3	MDL No. :	MFCD00044980
Formula :	C7H5BiO6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XXCBNHDMGIZPQF-UHFFFAOYSA-L
M.W :	394.09	Pubchem ID :	16682999
Synonyms :		Chemical Name :	2,7-Dihydroxybenzo[d][1,3,2]dioxabismole-5-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	38.62
TPSA :	96.22 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.53
Log Po/w (WLOGP) :	0.6
Log Po/w (MLOGP) :	-1.36
Log Po/w (SILICOS-IT) :	-0.19
Consensus Log Po/w :	-0.08

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.87
Solubility :	0.534 mg/ml ; 0.00135 mol/l
Class :	Soluble
Log S (Ali) :	-2.12
Solubility :	2.98 mg/ml ; 0.00755 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.75
Solubility :	70.6 mg/ml ; 0.179 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.01

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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