(1-(tert-Butoxycarbonyl)-1,2,3,6-tetrahydropyridin-4-yl)boronic acid

Introduction

CAS No. :	844501-00-4	MDL No. :	MFCD09997795
Formula :	C10H18BNO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WHYUAGZAHLUISP-UHFFFAOYSA-N
M.W :	227.07	Pubchem ID :	21931462
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.7
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	65.25
TPSA :	70.0 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) :	-7.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.26
Log Po/w (WLOGP) :	0.18
Log Po/w (MLOGP) :	-0.07
Log Po/w (SILICOS-IT) :	-1.51
Consensus Log Po/w :	-0.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.15
Solubility :	16.2 mg/ml ; 0.0712 mol/l
Class :	Very soluble
Log S (Ali) :	-1.29
Solubility :	11.6 mg/ml ; 0.0512 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.15
Solubility :	159.0 mg/ml ; 0.701 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.27

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

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