1-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)piperidine

Introduction

CAS No. :	852227-96-4	MDL No. :	MFCD07368524
Formula :	C17H26BNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OTOKWHGMHAAFRM-UHFFFAOYSA-N
M.W :	287.20	Pubchem ID :	4961250
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.65
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	92.37
TPSA :	21.7 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.88
Log Po/w (WLOGP) :	2.6
Log Po/w (MLOGP) :	2.42
Log Po/w (SILICOS-IT) :	2.45
Consensus Log Po/w :	2.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.14
Solubility :	0.0206 mg/ml ; 0.0000717 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.03
Solubility :	0.0266 mg/ml ; 0.0000926 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.71
Solubility :	0.00554 mg/ml ; 0.0000193 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.93

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P264-P270-P271-P302+P352-P305+P351+P338-P330-P362-P403+P233-P501	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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