(4-(Aminomethyl)-3-fluorophenyl)boronic acid hydrochloride

Introduction

CAS No. :	1072946-45-2	MDL No. :	MFCD11053810
Formula :	C7H10BClFNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HOFYPLPXUYJZCR-UHFFFAOYSA-N
M.W :	205.42	Pubchem ID :	46738904
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	50.86
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) :	-7.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.59
Log Po/w (WLOGP) :	0.03
Log Po/w (MLOGP) :	0.49
Log Po/w (SILICOS-IT) :	-0.71
Consensus Log Po/w :	0.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.69
Solubility :	4.15 mg/ml ; 0.0202 mol/l
Class :	Very soluble
Log S (Ali) :	-1.56
Solubility :	5.66 mg/ml ; 0.0276 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.61
Solubility :	5.08 mg/ml ; 0.0247 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.79

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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