(1-(tert-Butoxycarbonyl)-3,5-dimethyl-1H-pyrazol-4-yl)boronic acid

Introduction

CAS No. :	947533-31-5	MDL No. :	MFCD12913948
Formula :	C10H17BN2O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	-
M.W :	240.06	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.6
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	64.19
TPSA :	84.58 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) :	-6.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.21
Log Po/w (WLOGP) :	-0.04
Log Po/w (MLOGP) :	0.05
Log Po/w (SILICOS-IT) :	-1.12
Consensus Log Po/w :	0.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.04
Solubility :	2.17 mg/ml ; 0.00903 mol/l
Class :	Soluble
Log S (Ali) :	-2.58
Solubility :	0.627 mg/ml ; 0.00261 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.98
Solubility :	25.0 mg/ml ; 0.104 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.94

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

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