(4-Fluoro-3-(methylcarbamoyl)phenyl)boronic acid

Introduction

CAS No. :	874219-19-9	MDL No. :	MFCD08235038
Formula :	C8H9BFNO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DVDSMLPVTUSIFM-UHFFFAOYSA-N
M.W :	196.97	Pubchem ID :	44717580
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	49.22
TPSA :	69.56 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) :	-7.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.2
Log Po/w (WLOGP) :	-0.71
Log Po/w (MLOGP) :	0.22
Log Po/w (SILICOS-IT) :	-0.74
Consensus Log Po/w :	-0.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.31
Solubility :	9.73 mg/ml ; 0.0494 mol/l
Class :	Very soluble
Log S (Ali) :	-1.22
Solubility :	11.9 mg/ml ; 0.0603 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.96
Solubility :	2.16 mg/ml ; 0.011 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.88

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

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