5-Fluorobenzo[c][1,2]oxaborol-1(3H)-ol

Introduction

CAS No. :	174671-46-6	MDL No. :	MFCD10699483
Formula :	C7H6BFO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LFQDNHWZDQTITF-UHFFFAOYSA-N
M.W :	151.93	Pubchem ID :	11499245
Synonyms :	AN-2690	Chemical Name :	AN-2690

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	39.0
TPSA :	29.46 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) :	-6.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.04
Log Po/w (WLOGP) :	0.31
Log Po/w (MLOGP) :	0.65
Log Po/w (SILICOS-IT) :	0.69
Consensus Log Po/w :	0.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.84
Solubility :	2.19 mg/ml ; 0.0144 mol/l
Class :	Very soluble
Log S (Ali) :	-1.25
Solubility :	8.56 mg/ml ; 0.0564 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.14
Solubility :	1.11 mg/ml ; 0.00729 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.77

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

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