Methyl 2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

Introduction

CAS No. :	603122-40-3	MDL No. :	MFCD06797992
Formula :	C15H21BO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AGXFFOKAQZEDFQ-UHFFFAOYSA-N
M.W :	292.14	Pubchem ID :	22171502
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.53
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	80.69
TPSA :	53.99 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.73
Log Po/w (WLOGP) :	1.78
Log Po/w (MLOGP) :	1.23
Log Po/w (SILICOS-IT) :	1.83
Consensus Log Po/w :	1.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.32
Solubility :	0.14 mg/ml ; 0.00048 mol/l
Class :	Soluble
Log S (Ali) :	-3.52
Solubility :	0.0886 mg/ml ; 0.000303 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.19
Solubility :	0.0187 mg/ml ; 0.0000641 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.07

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312+P330-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P362-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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