3-(N,N-Dimethylamino)phenylboronic acid

Introduction

CAS No. :	178752-79-9	MDL No. :	MFCD01318996
Formula :	C8H12BNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YZQQHZXHCXAJAV-UHFFFAOYSA-N
M.W :	165.00	Pubchem ID :	2762527
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	50.47
TPSA :	43.7 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) :	-6.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.95
Log Po/w (WLOGP) :	-0.57
Log Po/w (MLOGP) :	0.33
Log Po/w (SILICOS-IT) :	-1.2
Consensus Log Po/w :	-0.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.7
Solubility :	3.3 mg/ml ; 0.02 mol/l
Class :	Very soluble
Log S (Ali) :	-1.45
Solubility :	5.79 mg/ml ; 0.0351 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.39
Solubility :	6.72 mg/ml ; 0.0407 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.84

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

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