(1,3-Dimethyl-1H-pyrazol-4-yl)boronic acid

Introduction

CAS No. :	1146616-03-6	MDL No. :	MFCD18250638
Formula :	C5H9BN2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SWUMSPVHWLBEHP-UHFFFAOYSA-N
M.W :	139.95	Pubchem ID :	53216598
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.4
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	38.28
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) :	-7.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.46
Log Po/w (WLOGP) :	-1.59
Log Po/w (MLOGP) :	-1.38
Log Po/w (SILICOS-IT) :	-1.75
Consensus Log Po/w :	-1.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.72
Solubility :	26.6 mg/ml ; 0.19 mol/l
Class :	Very soluble
Log S (Ali) :	-0.3
Solubility :	70.5 mg/ml ; 0.504 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.05
Solubility :	125.0 mg/ml ; 0.895 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.8

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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