3-(Methoxycarbonyl)phenylboronic acid

Introduction

CAS No. :	99769-19-4	MDL No. :	MFCD02093046
Formula :	C8H9BO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ALTLCJHSJMGSLT-UHFFFAOYSA-N
M.W :	179.97	Pubchem ID :	2734714
Synonyms :	3-(Methoxycarbonyl)phenylboronic acid	Chemical Name :	3-(Methoxycarbonyl)phenylboronic acid

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	47.55
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) :	-6.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.68
Log Po/w (WLOGP) :	-0.85
Log Po/w (MLOGP) :	0.2
Log Po/w (SILICOS-IT) :	-0.87
Consensus Log Po/w :	-0.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.53
Solubility :	5.34 mg/ml ; 0.0297 mol/l
Class :	Very soluble
Log S (Ali) :	-1.66
Solubility :	3.95 mg/ml ; 0.0219 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.36
Solubility :	7.8 mg/ml ; 0.0434 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.85

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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