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

Introduction

CAS No. :	850689-27-9	MDL No. :	MFCD09258776
Formula :	C14H20BNO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LXWQXFHXYBUCJX-UHFFFAOYSA-N
M.W :	277.12	Pubchem ID :	44119627
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	78.6
TPSA :	70.78 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.08
Log Po/w (WLOGP) :	1.36
Log Po/w (MLOGP) :	0.98
Log Po/w (SILICOS-IT) :	1.06
Consensus Log Po/w :	1.1

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 :	0.355 mg/ml ; 0.00128 mol/l
Class :	Soluble
Log S (Ali) :	-3.2
Solubility :	0.176 mg/ml ; 0.000637 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.71
Solubility :	0.0538 mg/ml ; 0.000194 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.05

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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