Methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-8-carboxylate

Introduction

CAS No. :	1627722-90-0	MDL No. :	MFCD29056883
Formula :	C17H20BNO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UMWQESYBUOYDQT-UHFFFAOYSA-N
M.W :	313.16	Pubchem ID :	102594225
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.41
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	89.5
TPSA :	57.65 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.03
Log Po/w (WLOGP) :	2.32
Log Po/w (MLOGP) :	1.52
Log Po/w (SILICOS-IT) :	2.29
Consensus Log Po/w :	1.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.81
Solubility :	0.048 mg/ml ; 0.000153 mol/l
Class :	Soluble
Log S (Ali) :	-3.91
Solubility :	0.0389 mg/ml ; 0.000124 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.36
Solubility :	0.00137 mg/ml ; 0.00000438 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.93

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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