(4-(trans-4-Pentylcyclohexyl)phenyl)boronic acid

Introduction

CAS No. :	143651-26-7	MDL No. :	MFCD09750938
Formula :	C17H27BO2	Boiling Point :	No data available
Linear Structure Formula :	CH3(CH2)4C6H10C6H4B(OH)2	InChI Key :	JFESOTHKCUMHGA-UHFFFAOYSA-N
M.W :	274.21	Pubchem ID :	3696091
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.65
Num. rotatable bonds :	6
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	87.19
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 :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	5.78
Log Po/w (WLOGP) :	3.22
Log Po/w (MLOGP) :	3.03
Log Po/w (SILICOS-IT) :	2.55
Consensus Log Po/w :	2.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.01
Solubility :	0.0027 mg/ml ; 0.00000983 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.4
Solubility :	0.000109 mg/ml ; 0.000000399 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-4.5
Solubility :	0.00867 mg/ml ; 0.0000316 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.18

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

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