3-Ethoxycarbonylphenylboronic acid

Introduction

CAS No. :	4334-87-6	MDL No. :	MFCD02179444
Formula :	C9H11BO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	REHVCPNQQBDOJJ-UHFFFAOYSA-N
M.W :	193.99	Pubchem ID :	3249312
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	52.35
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) :	-6.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.05
Log Po/w (WLOGP) :	-0.46
Log Po/w (MLOGP) :	0.52
Log Po/w (SILICOS-IT) :	-0.52
Consensus Log Po/w :	0.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.76
Solubility :	3.39 mg/ml ; 0.0175 mol/l
Class :	Very soluble
Log S (Ali) :	-2.04
Solubility :	1.76 mg/ml ; 0.00906 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.77
Solubility :	3.27 mg/ml ; 0.0169 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.02

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

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