1257640-81-5 (6-Methoxy-1,5-naphthyridin-4-yl)boronic acid

Introduction

CAS No. :	1257640-81-5	MDL No. :	MFCD09038251
Formula :	C9H9BN2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JQLATOUDNCHYBB-UHFFFAOYSA-N
M.W :	203.99	Pubchem ID :	53398563
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.11
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	55.86
TPSA :	75.47 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.42
Log Po/w (WLOGP) :	-0.68
Log Po/w (MLOGP) :	-0.7
Log Po/w (SILICOS-IT) :	-0.7
Consensus Log Po/w :	-0.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.73
Solubility :	3.79 mg/ml ; 0.0186 mol/l
Class :	Very soluble
Log S (Ali) :	-1.57
Solubility :	5.47 mg/ml ; 0.0268 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.35
Solubility :	0.905 mg/ml ; 0.00444 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.29

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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