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

Introduction

CAS No. :	2170881-31-7	MDL No. :	MFCD25953898
Formula :	C7H10BF3N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LVFOYTQDBQEMAZ-UHFFFAOYSA-N
M.W :	221.97	Pubchem ID :	74788634
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.57
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	47.93
TPSA :	58.28 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) :	-7.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.76
Log Po/w (WLOGP) :	1.31
Log Po/w (MLOGP) :	0.11
Log Po/w (SILICOS-IT) :	-0.64
Consensus Log Po/w :	0.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.74
Solubility :	4.0 mg/ml ; 0.018 mol/l
Class :	Very soluble
Log S (Ali) :	-1.56
Solubility :	6.06 mg/ml ; 0.0273 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.02
Solubility :	21.3 mg/ml ; 0.0959 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.27

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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