1-Isobutyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

Introduction

CAS No. :	827614-66-4	MDL No. :	MFCD05663857
Formula :	C13H23BN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YMEBZRNYQBODKB-UHFFFAOYSA-N
M.W :	250.14	Pubchem ID :	2759392
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.77
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	74.39
TPSA :	36.28 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) :	-6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.48
Log Po/w (WLOGP) :	1.84
Log Po/w (MLOGP) :	1.14
Log Po/w (SILICOS-IT) :	1.19
Consensus Log Po/w :	1.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.96
Solubility :	0.274 mg/ml ; 0.00109 mol/l
Class :	Soluble
Log S (Ali) :	-2.89
Solubility :	0.325 mg/ml ; 0.0013 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.24
Solubility :	0.143 mg/ml ; 0.000573 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.21

Signal Word:	Danger	Class:	3
Precautionary Statements:	P305+P351+P338	UN#:	1993
Hazard Statements:	H225-H315-H319	Packing Group:	Ⅲ
GHS Pictogram:

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