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

Introduction

CAS No. :	893440-50-1	MDL No. :	MFCD12923427
Formula :	C12H19BN2O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KYYKGOURQXPERA-UHFFFAOYSA-N
M.W :	250.10	Pubchem ID :	59557920
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.58
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	71.61
TPSA :	66.6 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) :	-6.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.46
Log Po/w (WLOGP) :	0.98
Log Po/w (MLOGP) :	0.13
Log Po/w (SILICOS-IT) :	0.61
Consensus Log Po/w :	0.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.43
Solubility :	0.94 mg/ml ; 0.00376 mol/l
Class :	Soluble
Log S (Ali) :	-2.46
Solubility :	0.858 mg/ml ; 0.00343 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.4
Solubility :	0.1 mg/ml ; 0.0004 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.01

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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