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

Introduction

CAS No. :	847818-55-7	MDL No. :	MFCD09414709
Formula :	C4H7BN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RYGOBSYXIIUFOR-UHFFFAOYSA-N
M.W :	125.92	Pubchem ID :	11263501
Synonyms :		Chemical Name :	(1-Methyl-1H-pyrazol-4-yl)boronic acid

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	33.31
TPSA :	58.28 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-7.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.86
Log Po/w (WLOGP) :	-1.9
Log Po/w (MLOGP) :	-1.79
Log Po/w (SILICOS-IT) :	-2.09
Consensus Log Po/w :	-1.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.42
Solubility :	47.4 mg/ml ; 0.377 mol/l
Class :	Very soluble
Log S (Ali) :	0.12
Solubility :	165.0 mg/ml ; 1.31 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.35
Solubility :	285.0 mg/ml ; 2.26 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.81

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

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