179942-51-9 (4-((Hydroxyimino)methyl)phenyl)boronic acid

Introduction

CAS No. :	179942-51-9	MDL No. :	MFCD04039325
Formula :	C7H8BNO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	-
M.W :	164.95	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	45.65
TPSA :	73.05 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 :	Yes
Log Kp (skin permeation) :	-6.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.55
Log Po/w (WLOGP) :	-0.83
Log Po/w (MLOGP) :	-0.4
Log Po/w (SILICOS-IT) :	-0.89
Consensus Log Po/w :	-0.31

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 :	5.89 mg/ml ; 0.0357 mol/l
Class :	Very soluble
Log S (Ali) :	-1.66
Solubility :	3.64 mg/ml ; 0.0221 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.8
Solubility :	26.3 mg/ml ; 0.159 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	4.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.99

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P280-P210-P240-P264-P270-P301+P310-P330-P370+P378-P403+P233-P405-P501	UN#:	1325
Hazard Statements:	H228-H302-H317-H319-H341-H351	Packing Group:	Ⅱ
GHS Pictogram:

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