(3-Chloro-4-ethoxyphenyl)boronic acid

Introduction

CAS No. :	279261-81-3	MDL No. :	MFCD03701556
Formula :	C8H10BClO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QZMQZKMQXURQNC-UHFFFAOYSA-N
M.W :	200.43	Pubchem ID :	3717658
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	52.58
TPSA :	49.69 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) :	-6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.79
Log Po/w (WLOGP) :	0.42
Log Po/w (MLOGP) :	0.92
Log Po/w (SILICOS-IT) :	0.23
Consensus Log Po/w :	0.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.35
Solubility :	0.887 mg/ml ; 0.00443 mol/l
Class :	Soluble
Log S (Ali) :	-2.45
Solubility :	0.708 mg/ml ; 0.00353 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.44
Solubility :	0.724 mg/ml ; 0.00361 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.01

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:
Hazard Statements:	H315-H319	Packing Group:
GHS Pictogram:

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