(3-((Dimethylamino)methyl)phenyl)boronic acid hydrochloride

Introduction

CAS No. :	1485417-01-3	MDL No. :	MFCD20731144
Formula :	C9H15BClNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NLTVXNFNTNAFSL-UHFFFAOYSA-N
M.W :	215.49	Pubchem ID :	56828044
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	60.71
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) :	-6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.46
Log Po/w (WLOGP) :	0.08
Log Po/w (MLOGP) :	0.68
Log Po/w (SILICOS-IT) :	-0.85
Consensus Log Po/w :	0.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.21
Solubility :	1.31 mg/ml ; 0.0061 mol/l
Class :	Soluble
Log S (Ali) :	-1.98
Solubility :	2.24 mg/ml ; 0.0104 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.8
Solubility :	3.4 mg/ml ; 0.0158 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.72

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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