4-(N-Methylaminocarbonyl)phenylboronic acid

Introduction

CAS No. :	121177-82-0	MDL No. :	MFCD03788427
Formula :	C8H10BNO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UWKSYZHFTGONHY-UHFFFAOYSA-N
M.W :	178.98	Pubchem ID :	2773526
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	49.26
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) :	-7.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.1
Log Po/w (WLOGP) :	-1.27
Log Po/w (MLOGP) :	-0.2
Log Po/w (SILICOS-IT) :	-1.19
Consensus Log Po/w :	-0.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.16
Solubility :	12.5 mg/ml ; 0.0698 mol/l
Class :	Very soluble
Log S (Ali) :	-1.12
Solubility :	13.7 mg/ml ; 0.0766 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.67
Solubility :	3.79 mg/ml ; 0.0212 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.34

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

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