7-Azaindole-5-boronic Acid Pinacol Ester

Introduction

CAS No. :	754214-56-7	MDL No. :	MFCD08060937
Formula :	C13H17BN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UOXAMYZTYZLSCC-UHFFFAOYSA-N
M.W :	244.10	Pubchem ID :	24208789
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.46
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	72.57
TPSA :	47.14 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 :	Yes
Log Kp (skin permeation) :	-6.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.3
Log Po/w (WLOGP) :	1.86
Log Po/w (MLOGP) :	1.05
Log Po/w (SILICOS-IT) :	1.88
Consensus Log Po/w :	1.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.11
Solubility :	0.191 mg/ml ; 0.000783 mol/l
Class :	Soluble
Log S (Ali) :	-2.93
Solubility :	0.288 mg/ml ; 0.00118 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.52
Solubility :	0.00744 mg/ml ; 0.0000305 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.91

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302+H312+H332	Packing Group:	N/A
GHS Pictogram:

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