(E)-(2-Cyclohexylvinyl)boronic acid

Introduction

CAS No. :	37490-33-8	MDL No. :	MFCD01074615
Formula :	C8H15BO2	Boiling Point :	-
Linear Structure Formula :	(C6H11CHCH)B(OH)2	InChI Key :	FBRJOMMIILHLCG-VOTSOKGWSA-N
M.W :	154.01	Pubchem ID :	6031024
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	47.12
TPSA :	40.46 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) :	-5.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.38
Log Po/w (WLOGP) :	1.13
Log Po/w (MLOGP) :	0.76
Log Po/w (SILICOS-IT) :	-0.19
Consensus Log Po/w :	0.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.16
Solubility :	1.06 mg/ml ; 0.00688 mol/l
Class :	Soluble
Log S (Ali) :	-2.87
Solubility :	0.207 mg/ml ; 0.00135 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.28
Solubility :	80.6 mg/ml ; 0.524 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.67

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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