4-Boronobenzoic acid

Introduction

CAS No. :	14047-29-1	MDL No. :	MFCD00151801
Formula :	C7H7BO4	Boiling Point :	-
Linear Structure Formula :	HOOCC6H4B(OH)2	InChI Key :	SIAVMDKGVRXFAX-UHFFFAOYSA-N
M.W :	165.94	Pubchem ID :	312183
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	43.23
TPSA :	77.76 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) :	-7.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.35
Log Po/w (WLOGP) :	-0.94
Log Po/w (MLOGP) :	-0.13
Log Po/w (SILICOS-IT) :	-1.35
Consensus Log Po/w :	-0.41

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.33
Solubility :	7.81 mg/ml ; 0.0471 mol/l
Class :	Very soluble
Log S (Ali) :	-1.55
Solubility :	4.71 mg/ml ; 0.0284 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.65
Solubility :	36.8 mg/ml ; 0.222 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.47

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H303-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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