(2-(((Benzyloxy)carbonyl)amino)ethyl)boronic acid

Introduction

CAS No. :	4540-87-8	MDL No. :	MFCD11505922
Formula :	C10H14BNO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KHMDIKNZIMHPTI-UHFFFAOYSA-N
M.W :	223.03	Pubchem ID :	46739751
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	59.44
TPSA :	78.79 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) :	-7.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.73
Log Po/w (WLOGP) :	0.23
Log Po/w (MLOGP) :	0.13
Log Po/w (SILICOS-IT) :	-1.04
Consensus Log Po/w :	0.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.5
Solubility :	7.08 mg/ml ; 0.0318 mol/l
Class :	Very soluble
Log S (Ali) :	-1.96
Solubility :	2.43 mg/ml ; 0.0109 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.25
Solubility :	1.25 mg/ml ; 0.00561 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.18

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

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