2-Methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

Introduction

CAS No. :	461699-81-0	MDL No. :	MFCD06795657
Formula :	C13H20BNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KEMUFKXFCINKAA-UHFFFAOYSA-N
M.W :	249.11	Pubchem ID :	17750207
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.54
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	73.81
TPSA :	53.71 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) :	-6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.2
Log Po/w (WLOGP) :	1.58
Log Po/w (MLOGP) :	0.82
Log Po/w (SILICOS-IT) :	1.14
Consensus Log Po/w :	1.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.89
Solubility :	0.325 mg/ml ; 0.0013 mol/l
Class :	Soluble
Log S (Ali) :	-2.96
Solubility :	0.272 mg/ml ; 0.00109 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.77
Solubility :	0.0422 mg/ml ; 0.000169 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.88

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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