Isoquinoline-4-boronic acid hydrochloride

Introduction

CAS No. :	677702-23-7	MDL No. :	MFCD05664061
Formula :	C9H9BClNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KVBIOGMRHMKPFZ-UHFFFAOYSA-N
M.W :	209.44	Pubchem ID :	25067271
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
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 :	58.53
TPSA :	53.35 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.81
Log Po/w (WLOGP) :	0.72
Log Po/w (MLOGP) :	0.07
Log Po/w (SILICOS-IT) :	-0.17
Consensus Log Po/w :	0.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.74
Solubility :	0.38 mg/ml ; 0.00181 mol/l
Class :	Soluble
Log S (Ali) :	-2.55
Solubility :	0.591 mg/ml ; 0.00282 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.59
Solubility :	0.542 mg/ml ; 0.00259 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.04

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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