5-Boronoisophthalic acid

Introduction

CAS No. :	881302-73-4	MDL No. :	MFCD06203347
Formula :	C8H7BO6	Boiling Point :	-
Linear Structure Formula :	(HOOC)2C6H3B(OH)2	InChI Key :	LCDXMCXNZRXUDH-UHFFFAOYSA-N
M.W :	209.95	Pubchem ID :	44118570
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	4.0
Molar Refractivity :	50.19
TPSA :	115.06 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) :	-7.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.12
Log Po/w (WLOGP) :	-1.24
Log Po/w (MLOGP) :	-0.45
Log Po/w (SILICOS-IT) :	-1.89
Consensus Log Po/w :	-0.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.16
Solubility :	14.4 mg/ml ; 0.0685 mol/l
Class :	Very soluble
Log S (Ali) :	-1.84
Solubility :	3.01 mg/ml ; 0.0144 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.04
Solubility :	190.0 mg/ml ; 0.906 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.92

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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