(3-Methacrylamidophenyl)boronic acid

Introduction

CAS No. :	48150-45-4	MDL No. :	MFCD09475805
Formula :	C10H12BNO3	Boiling Point :	-
Linear Structure Formula :	CH3C(CH2)C(O)NHC6H4B(OH)2	InChI Key :	GBBUBIKYAQLESK-UHFFFAOYSA-N
M.W :	205.02	Pubchem ID :	3016474
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.1
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	59.72
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) :	-6.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.97
Log Po/w (WLOGP) :	-0.31
Log Po/w (MLOGP) :	0.33
Log Po/w (SILICOS-IT) :	-0.64
Consensus Log Po/w :	0.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.75
Solubility :	3.61 mg/ml ; 0.0176 mol/l
Class :	Very soluble
Log S (Ali) :	-2.02
Solubility :	1.96 mg/ml ; 0.00958 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.13
Solubility :	1.53 mg/ml ; 0.00745 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:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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