(2-Fluoro-3-iodophenyl)boronic acid

Introduction

CAS No. :	1016231-39-2	MDL No. :	MFCD05664305
Formula :	C6H5BFIO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NNMDGAIATJXYFJ-UHFFFAOYSA-N
M.W :	265.82	Pubchem ID :	16217451
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	48.94
TPSA :	40.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.58
Log Po/w (WLOGP) :	0.53
Log Po/w (MLOGP) :	1.64
Log Po/w (SILICOS-IT) :	0.68
Consensus Log Po/w :	0.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.82
Solubility :	0.401 mg/ml ; 0.00151 mol/l
Class :	Soluble
Log S (Ali) :	-2.04
Solubility :	2.42 mg/ml ; 0.00911 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.52
Solubility :	0.805 mg/ml ; 0.00303 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.8

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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