(3-Chloro-4-((2-fluorobenzyl)oxy)phenyl)boronic acid

Introduction

CAS No. :	870777-28-9	MDL No. :	MFCD06798082
Formula :	C13H11BClFO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YDPXKZJRODTNBZ-UHFFFAOYSA-N
M.W :	280.49	Pubchem ID :	16217772
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	72.21
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 :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.02
Log Po/w (WLOGP) :	2.01
Log Po/w (MLOGP) :	2.47
Log Po/w (SILICOS-IT) :	1.82
Consensus Log Po/w :	1.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.68
Solubility :	0.0579 mg/ml ; 0.000207 mol/l
Class :	Soluble
Log S (Ali) :	-3.73
Solubility :	0.0524 mg/ml ; 0.000187 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.84
Solubility :	0.00403 mg/ml ; 0.0000144 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.27

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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