(2,3,4-Trimethoxyphenyl)boronic acid

Introduction

CAS No. :	118062-05-8	MDL No. :	MFCD01318183
Formula :	C9H13BO5	Boiling Point :	-
Linear Structure Formula :	C6H2(OCH3)3B(OH)2	InChI Key :	LDQLSQRFSNMANA-UHFFFAOYSA-N
M.W :	212.01	Pubchem ID :	2773582
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	55.74
TPSA :	68.15 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) :	-7.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.74
Log Po/w (WLOGP) :	-0.61
Log Po/w (MLOGP) :	-0.5
Log Po/w (SILICOS-IT) :	-0.69
Consensus Log Po/w :	-0.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.65
Solubility :	4.72 mg/ml ; 0.0223 mol/l
Class :	Very soluble
Log S (Ali) :	-1.75
Solubility :	3.77 mg/ml ; 0.0178 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.68
Solubility :	4.44 mg/ml ; 0.0209 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.57

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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