(3-Acrylamidophenyl)boronic acid

Introduction

CAS No. :	99349-68-5	MDL No. :	MFCD09025755
Formula :	C9H10BNO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ULVXDHIJOKEBMW-UHFFFAOYSA-N
M.W :	190.99	Pubchem ID :	10321331
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	54.91
TPSA :	69.56 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) :	-7.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.59
Log Po/w (WLOGP) :	-0.7
Log Po/w (MLOGP) :	0.03
Log Po/w (SILICOS-IT) :	-0.85
Consensus Log Po/w :	-0.19

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.45
Solubility :	6.79 mg/ml ; 0.0356 mol/l
Class :	Very soluble
Log S (Ali) :	-1.62
Solubility :	4.54 mg/ml ; 0.0238 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.74
Solubility :	3.5 mg/ml ; 0.0183 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.9

Signal Word:	Warning	Class:
Precautionary Statements:	P280	UN#:
Hazard Statements:	H302+H312+H332	Packing Group:
GHS Pictogram:

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