(4-Morpholinophenyl)boronic acid

Introduction

CAS No. :	186498-02-2	MDL No. :	MFCD03095169
Formula :	C10H14BNO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WHDIUBHAKZDSJL-UHFFFAOYSA-N
M.W :	207.03	Pubchem ID :	2795359
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	61.99
TPSA :	52.93 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) :	-7.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.58
Log Po/w (WLOGP) :	-1.18
Log Po/w (MLOGP) :	-0.29
Log Po/w (SILICOS-IT) :	-0.68
Consensus Log Po/w :	-0.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.65
Solubility :	4.6 mg/ml ; 0.0222 mol/l
Class :	Very soluble
Log S (Ali) :	-1.26
Solubility :	11.3 mg/ml ; 0.0544 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.48
Solubility :	6.86 mg/ml ; 0.0331 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.95

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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