E-Phenylethenylboronic acid, pinacol ester

Introduction

CAS No. :	83947-56-2	MDL No. :	MFCD03453666
Formula :	C14H19BO2	Boiling Point :	-
Linear Structure Formula :	(C6H5)CHCH(BO2C2(CH3)4)	InChI Key :	ARAINKADEARZLZ-ZHACJKMWSA-N
M.W :	230.11	Pubchem ID :	5708413
Synonyms :		Chemical Name :	E-Phenylethenylboronic acid, pinacol ester

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.43
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	72.32
TPSA :	18.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.55
Log Po/w (WLOGP) :	3.22
Log Po/w (MLOGP) :	2.19
Log Po/w (SILICOS-IT) :	2.39
Consensus Log Po/w :	2.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.63
Solubility :	0.0537 mg/ml ; 0.000233 mol/l
Class :	Soluble
Log S (Ali) :	-3.62
Solubility :	0.0549 mg/ml ; 0.000238 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.09
Solubility :	0.0186 mg/ml ; 0.0000807 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.0

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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