(4-(Octyloxy)phenyl)boronic acid

Introduction

CAS No. :	121554-09-4	MDL No. :	MFCD00982004
Formula :	C14H23BO3	Boiling Point :	-
Linear Structure Formula :	(HO)2BC6H4OC8H17	InChI Key :	WABZSVITXOJJKH-UHFFFAOYSA-N
M.W :	250.14	Pubchem ID :	3977284
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.57
Num. rotatable bonds :	9
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	76.41
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) :	-4.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.21
Log Po/w (WLOGP) :	2.11
Log Po/w (MLOGP) :	2.06
Log Po/w (SILICOS-IT) :	1.82
Consensus Log Po/w :	2.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.7
Solubility :	0.0504 mg/ml ; 0.000201 mol/l
Class :	Soluble
Log S (Ali) :	-4.96
Solubility :	0.00272 mg/ml ; 0.0000109 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.25
Solubility :	0.0139 mg/ml ; 0.0000556 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.48

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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