(1-Isobutyl-3-(trifluoromethyl)-1H-pyrazol-5-yl)boronic acid

Introduction

CAS No. :	2304633-89-2	MDL No. :	MFCD25121750
Formula :	C8H12BF3N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QJDOHYFNMVCNKE-UHFFFAOYSA-N
M.W :	236.00	Pubchem ID :	74788612
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.62
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	52.74
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) :	-6.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.36
Log Po/w (WLOGP) :	1.39
Log Po/w (MLOGP) :	0.42
Log Po/w (SILICOS-IT) :	-0.31
Consensus Log Po/w :	0.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.13
Solubility :	1.76 mg/ml ; 0.00746 mol/l
Class :	Soluble
Log S (Ali) :	-2.19
Solubility :	1.54 mg/ml ; 0.00651 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.42
Solubility :	8.93 mg/ml ; 0.0378 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.51

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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