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

Introduction

CAS No. :	2304634-13-5	MDL No. :	MFCD25953899
Formula :	C9H12BF3N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JFERHZBESSKOMR-UHFFFAOYSA-N
M.W :	248.01	Pubchem ID :	74892362
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.67
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	55.43
TPSA :	58.28 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.23
Log Po/w (WLOGP) :	1.85
Log Po/w (MLOGP) :	0.72
Log Po/w (SILICOS-IT) :	-0.23
Consensus Log Po/w :	0.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.17
Solubility :	1.67 mg/ml ; 0.00673 mol/l
Class :	Soluble
Log S (Ali) :	-2.05
Solubility :	2.2 mg/ml ; 0.00888 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.35
Solubility :	11.1 mg/ml ; 0.0446 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.43

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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