(4-Bromo-2-ethoxy-6-fluorophenyl)boronic acid

Introduction

CAS No. :	1315340-56-7	MDL No. :	MFCD12026730
Formula :	C8H9BBrFO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QIAHCZUMIHBXQO-UHFFFAOYSA-N
M.W :	262.87	Pubchem ID :	44558182
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	55.22
TPSA :	49.69 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) :	-6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.96
Log Po/w (WLOGP) :	1.09
Log Po/w (MLOGP) :	1.49
Log Po/w (SILICOS-IT) :	0.72
Consensus Log Po/w :	1.05

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 :	0.394 mg/ml ; 0.0015 mol/l
Class :	Soluble
Log S (Ali) :	-2.63
Solubility :	0.618 mg/ml ; 0.00235 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.96
Solubility :	0.292 mg/ml ; 0.00111 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.41

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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