4-Aminomethylphenylboronic acid hydrochloride

Introduction

CAS No. :	75705-21-4	MDL No. :	MFCD01632199
Formula :	C7H11BClNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HUZNRXFJHYNUMV-UHFFFAOYSA-N
M.W :	187.43	Pubchem ID :	2734311
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	50.91
TPSA :	66.48 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) :	-7.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.48
Log Po/w (WLOGP) :	-0.52
Log Po/w (MLOGP) :	0.06
Log Po/w (SILICOS-IT) :	-1.15
Consensus Log Po/w :	-0.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.54
Solubility :	5.37 mg/ml ; 0.0287 mol/l
Class :	Very soluble
Log S (Ali) :	-1.45
Solubility :	6.72 mg/ml ; 0.0359 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.32
Solubility :	9.05 mg/ml ; 0.0483 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.4

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

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