(4-(Decyloxy)phenyl)boronic acid

Introduction

CAS No. :	147222-99-9	MDL No. :	MFCD01114674
Formula :	C16H27BO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XXFRWPZGPNSDJA-UHFFFAOYSA-N
M.W :	278.20	Pubchem ID :	10612601
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.62
Num. rotatable bonds :	11
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	86.02
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) :	-4.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	5.3
Log Po/w (WLOGP) :	2.89
Log Po/w (MLOGP) :	2.56
Log Po/w (SILICOS-IT) :	2.63
Consensus Log Po/w :	2.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.4
Solubility :	0.0111 mg/ml ; 0.0000398 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.09
Solubility :	0.000224 mg/ml ; 0.000000804 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.06
Solubility :	0.00244 mg/ml ; 0.00000877 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.69

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

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