1201643-90-4 (1-Isopropyl-1H-pyrazol-4-yl)boronic acid

Introduction

CAS No. :	1201643-90-4	MDL No. :	MFCD16036118
Formula :	C6H11BN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VLVZNLMUFJYZDG-UHFFFAOYSA-N
M.W :	153.98	Pubchem ID :	53216602
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	42.93
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) :	-7.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.16
Log Po/w (WLOGP) :	-0.86
Log Po/w (MLOGP) :	-1.01
Log Po/w (SILICOS-IT) :	-1.77
Consensus Log Po/w :	-0.76

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.9
Solubility :	19.5 mg/ml ; 0.126 mol/l
Class :	Very soluble
Log S (Ali) :	-0.61
Solubility :	37.9 mg/ml ; 0.246 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.11
Solubility :	120.0 mg/ml ; 0.78 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.09

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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