(4-(Benzyloxy)-2,6-dimethylphenyl)boronic acid

Introduction

CAS No. :	865139-18-0	MDL No. :	MFCD13194673
Formula :	C15H17BO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CMCVDHBBWOUHOU-UHFFFAOYSA-N
M.W :	256.11	Pubchem ID :	23157199
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.2
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	77.18
TPSA :	49.69 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.02
Log Po/w (WLOGP) :	1.41
Log Po/w (MLOGP) :	2.06
Log Po/w (SILICOS-IT) :	1.77
Consensus Log Po/w :	1.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.53
Solubility :	0.0749 mg/ml ; 0.000293 mol/l
Class :	Soluble
Log S (Ali) :	-3.73
Solubility :	0.0478 mg/ml ; 0.000187 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.73
Solubility :	0.00478 mg/ml ; 0.0000187 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.26

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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