4-Ethoxycarbonyl-3-fluorophenylboronic acid

Introduction

CAS No. :	874288-38-7	MDL No. :	MFCD06656274
Formula :	C9H10BFO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CXSPPZZTTSHTMP-UHFFFAOYSA-N
M.W :	211.98	Pubchem ID :	2763245
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	52.31
TPSA :	66.76 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) :	-6.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.15
Log Po/w (WLOGP) :	0.1
Log Po/w (MLOGP) :	0.94
Log Po/w (SILICOS-IT) :	-0.07
Consensus Log Po/w :	0.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.91
Solubility :	2.6 mg/ml ; 0.0123 mol/l
Class :	Very soluble
Log S (Ali) :	-2.15
Solubility :	1.51 mg/ml ; 0.00714 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.06
Solubility :	1.86 mg/ml ; 0.00879 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.08

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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