(1-Methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl)boronic acid

Introduction

CAS No. :	1138450-30-2	MDL No. :	MFCD13619875
Formula :	C5H6BF3N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CVTMJOHFLLGAIA-UHFFFAOYSA-N
M.W :	193.92	Pubchem ID :	53405559
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.4
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	38.32
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) :	-7.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.06
Log Po/w (WLOGP) :	0.27
Log Po/w (MLOGP) :	-0.56
Log Po/w (SILICOS-IT) :	-1.02
Consensus Log Po/w :	-0.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.23
Solubility :	11.3 mg/ml ; 0.0585 mol/l
Class :	Very soluble
Log S (Ali) :	-0.84
Solubility :	28.2 mg/ml ; 0.145 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.58
Solubility :	51.2 mg/ml ; 0.264 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.98

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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