(S)-(4-(2-((tert-Butoxycarbonyl)amino)-3-methoxy-3-oxopropyl)phenyl)boronic acid

Introduction

CAS No. :	224824-22-0	MDL No. :	MFCD10698492
Formula :	C15H22BNO6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LCSWULUDYAPFHU-LBPRGKRZSA-N
M.W :	323.15	Pubchem ID :	10567908
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.47
Num. rotatable bonds :	9
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	85.49
TPSA :	105.09 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) :	-7.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.74
Log Po/w (WLOGP) :	-0.02
Log Po/w (MLOGP) :	0.61
Log Po/w (SILICOS-IT) :	-0.3
Consensus Log Po/w :	0.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.54
Solubility :	0.935 mg/ml ; 0.00289 mol/l
Class :	Soluble
Log S (Ali) :	-3.56
Solubility :	0.0883 mg/ml ; 0.000273 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.75
Solubility :	0.579 mg/ml ; 0.00179 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.17

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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