(6-((tert-Butoxycarbonyl)amino)pyridin-3-yl)boronic acid

Introduction

CAS No. :	883231-20-7	MDL No. :	MFCD11975411
Formula :	C10H15BN2O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KAFAFKANQAGBRH-UHFFFAOYSA-N
M.W :	238.05	Pubchem ID :	54751702
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	64.31
TPSA :	91.68 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) :	-7.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.65
Log Po/w (WLOGP) :	-0.08
Log Po/w (MLOGP) :	-0.4
Log Po/w (SILICOS-IT) :	-1.37
Consensus Log Po/w :	-0.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.66
Solubility :	5.25 mg/ml ; 0.0221 mol/l
Class :	Very soluble
Log S (Ali) :	-2.15
Solubility :	1.68 mg/ml ; 0.00706 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.87
Solubility :	3.18 mg/ml ; 0.0134 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.69

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

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