Cyclohexyl cyclohexanecarboxylate

Introduction

CAS No. :	15840-96-7	MDL No. :	MFCD20528371
Formula :	C13H22O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VJCWGXGMXAVKJU-UHFFFAOYSA-N
M.W :	210.31	Pubchem ID :	85137
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.92
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	61.66
TPSA :	26.3 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) :	-4.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.18
Log Po/w (XLOGP3) :	4.01
Log Po/w (WLOGP) :	3.44
Log Po/w (MLOGP) :	3.03
Log Po/w (SILICOS-IT) :	3.14
Consensus Log Po/w :	3.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.47
Solubility :	0.0709 mg/ml ; 0.000337 mol/l
Class :	Soluble
Log S (Ali) :	-4.26
Solubility :	0.0114 mg/ml ; 0.0000544 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.45
Solubility :	0.748 mg/ml ; 0.00356 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.17

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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