(3-((Methylamino)methyl)phenyl)boronic acid

Introduction

CAS No. :	1146614-39-2	MDL No. :	MFCD18453453
Formula :	C8H12BNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XHGVRVGSIBKWNH-UHFFFAOYSA-N
M.W :	165.00	Pubchem ID :	46785555
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	48.84
TPSA :	52.49 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) :	-7.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.19
Log Po/w (WLOGP) :	-1.07
Log Po/w (MLOGP) :	0.06
Log Po/w (SILICOS-IT) :	-0.75
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) :	-1.15
Solubility :	11.6 mg/ml ; 0.07 mol/l
Class :	Very soluble
Log S (Ali) :	-0.85
Solubility :	23.3 mg/ml ; 0.141 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.12
Solubility :	1.24 mg/ml ; 0.00753 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.54

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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