(1H-Pyrazol-3-yl)boronic acid hydrochloride

Introduction

CAS No. :	1314216-33-5	MDL No. :	MFCD21091124
Formula :	C3H6BClN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YUVMFPRVYZDAPN-UHFFFAOYSA-N
M.W :	148.36	Pubchem ID :	56776699
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	35.38
TPSA :	69.14 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) :	-7.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.04
Log Po/w (WLOGP) :	-1.11
Log Po/w (MLOGP) :	-1.79
Log Po/w (SILICOS-IT) :	-1.27
Consensus Log Po/w :	-0.84

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.08
Solubility :	12.3 mg/ml ; 0.0832 mol/l
Class :	Very soluble
Log S (Ali) :	-0.96
Solubility :	16.2 mg/ml ; 0.109 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.07
Solubility :	127.0 mg/ml ; 0.859 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.16

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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