(4-(1H-Pyrazol-1-yl)phenyl)boronic acid

Introduction

CAS No. :	891270-35-2	MDL No. :	MFCD06739055
Formula :	C9H9BN2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XTVMZKCCFLOJBL-UHFFFAOYSA-N
M.W :	187.99	Pubchem ID :	16640552
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	53.39
TPSA :	58.28 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) :	-6.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.8
Log Po/w (WLOGP) :	-0.45
Log Po/w (MLOGP) :	0.0
Log Po/w (SILICOS-IT) :	-1.11
Consensus Log Po/w :	-0.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.96
Solubility :	2.07 mg/ml ; 0.011 mol/l
Class :	Very soluble
Log S (Ali) :	-1.61
Solubility :	4.67 mg/ml ; 0.0248 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.82
Solubility :	2.85 mg/ml ; 0.0152 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.68

Signal Word:	Danger	Class:	8
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	1759
Hazard Statements:	H315-H318-H335	Packing Group:	Ⅲ
GHS Pictogram:

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