(5-(Trifluoromethyl)-1H-pyrazol-4-yl)boronic acid

Introduction

CAS No. :	1202054-12-3	MDL No. :	MFCD07375369
Formula :	C4H4BF3N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XJZGCUKCAPHOBU-UHFFFAOYSA-N
M.W :	179.89	Pubchem ID :	22032288
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	33.42
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) :	-7.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.04
Log Po/w (WLOGP) :	0.26
Log Po/w (MLOGP) :	-0.92
Log Po/w (SILICOS-IT) :	-0.28
Consensus Log Po/w :	-0.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.16
Solubility :	12.5 mg/ml ; 0.0697 mol/l
Class :	Very soluble
Log S (Ali) :	-1.04
Solubility :	16.2 mg/ml ; 0.0902 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.01
Solubility :	17.5 mg/ml ; 0.0975 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.87

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H317-H319	Packing Group:	N/A
GHS Pictogram:

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