(4-Formyl-3,5-dimethoxyphenyl)boronic acid

Introduction

CAS No. :	2001080-85-7	MDL No. :	MFCD22383667
Formula :	C9H11BO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AMCMBLFQAZPIPI-UHFFFAOYSA-N
M.W :	209.99	Pubchem ID :	72698460
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	54.64
TPSA :	75.99 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) :	-7.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.23
Log Po/w (WLOGP) :	-0.8
Log Po/w (MLOGP) :	-0.85
Log Po/w (SILICOS-IT) :	-0.54
Consensus Log Po/w :	-0.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.32
Solubility :	10.1 mg/ml ; 0.048 mol/l
Class :	Very soluble
Log S (Ali) :	-1.39
Solubility :	8.64 mg/ml ; 0.0411 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.5
Solubility :	6.66 mg/ml ; 0.0317 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.03

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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