(E)-1-Pentene-1-boronic Acid Pinacol Ester

Introduction

CAS No. :	161395-96-6	MDL No. :	MFCD05663882
Formula :	C11H21BO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IMIHEZMTQOARIK-CMDGGOBGSA-N
M.W :	196.09	Pubchem ID :	15211560
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.82
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	61.46
TPSA :	18.46 Ų

Pharmacokinetics

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

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.26
Log Po/w (WLOGP) :	2.97
Log Po/w (MLOGP) :	1.67
Log Po/w (SILICOS-IT) :	1.85
Consensus Log Po/w :	1.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.91
Solubility :	0.24 mg/ml ; 0.00123 mol/l
Class :	Soluble
Log S (Ali) :	-3.32
Solubility :	0.0935 mg/ml ; 0.000477 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.77
Solubility :	0.333 mg/ml ; 0.0017 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.56

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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