N,N-Diethyl-2-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl)ethanamine

Introduction

CAS No. :	1086111-20-7	MDL No. :	MFCD16660237
Formula :	C15H28BN3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GARNNKIWMMXSLF-UHFFFAOYSA-N
M.W :	293.21	Pubchem ID :	58204670
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.8
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	86.9
TPSA :	39.52 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) :	-6.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.92
Log Po/w (WLOGP) :	1.52
Log Po/w (MLOGP) :	0.83
Log Po/w (SILICOS-IT) :	0.91
Consensus Log Po/w :	1.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.65
Solubility :	0.66 mg/ml ; 0.00225 mol/l
Class :	Soluble
Log S (Ali) :	-2.37
Solubility :	1.24 mg/ml ; 0.00423 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.73
Solubility :	0.0545 mg/ml ; 0.000186 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.5

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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