850568-25-1|(4-(Pyridin-2-ylcarbamoyl)phenyl)boronic acid

Introduction

CAS No. :	850568-25-1	MDL No. :	MFCD06659876
Formula :	C12H11BN2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LEAZDTWQWNXKJM-UHFFFAOYSA-N
M.W :	242.04	Pubchem ID :	44119539
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	68.28
TPSA :	82.45 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) :	-7.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.92
Log Po/w (WLOGP) :	-0.18
Log Po/w (MLOGP) :	0.19
Log Po/w (SILICOS-IT) :	-0.55
Consensus Log Po/w :	0.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.15
Solubility :	1.72 mg/ml ; 0.00709 mol/l
Class :	Soluble
Log S (Ali) :	-2.24
Solubility :	1.4 mg/ml ; 0.00579 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.44
Solubility :	0.0879 mg/ml ; 0.000363 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.87

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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