Isoquinolin-5-ylboronic acid

Introduction

CAS No. :	371766-08-4	MDL No. :	MFCD03839356
Formula :	C9H8BNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XKEYHBLSCGBBGU-UHFFFAOYSA-N
M.W :	172.98	Pubchem ID :	599474
Synonyms :		Chemical Name :	Isoquinolin-5-ylboronic acid

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	51.57
TPSA :	53.35 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) :	-6.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.01
Log Po/w (WLOGP) :	-0.09
Log Po/w (MLOGP) :	-0.23
Log Po/w (SILICOS-IT) :	-0.17
Consensus Log Po/w :	0.1

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.05
Solubility :	1.53 mg/ml ; 0.00887 mol/l
Class :	Soluble
Log S (Ali) :	-1.72
Solubility :	3.3 mg/ml ; 0.0191 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.59
Solubility :	0.448 mg/ml ; 0.00259 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.66

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

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