(4-(((1-(tert-butoxycarbonyl)piperidin-4-yl)oxy)methyl)phenyl)boronic acid

Introduction

CAS No. :	1224449-13-1	MDL No. :	MFCD28400568
Formula :	C17H26BNO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QRAJJKKTWHWNET-UHFFFAOYSA-N
M.W :	335.20	Pubchem ID :	68604078
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.59
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	96.8
TPSA :	79.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.92
Log Po/w (WLOGP) :	0.75
Log Po/w (MLOGP) :	0.78
Log Po/w (SILICOS-IT) :	0.14
Consensus Log Po/w :	0.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.85
Solubility :	0.473 mg/ml ; 0.00141 mol/l
Class :	Soluble
Log S (Ali) :	-3.21
Solubility :	0.208 mg/ml ; 0.00062 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.8
Solubility :	0.535 mg/ml ; 0.0016 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.9

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

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