1-Cyclohexyl-2-ethylbenzene

Introduction

CAS No. :	4501-37-5	MDL No. :	MFCD29090724
Formula :	C14H20	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GEPBEZWRRNVONZ-UHFFFAOYSA-N
M.W :	188.31	Pubchem ID :	12427316
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.57
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	63.1
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-3.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.01
Log Po/w (XLOGP3) :	5.25
Log Po/w (WLOGP) :	4.3
Log Po/w (MLOGP) :	5.19
Log Po/w (SILICOS-IT) :	4.51
Consensus Log Po/w :	4.45

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.5
Solubility :	0.00595 mg/ml ; 0.0000316 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.0
Solubility :	0.00189 mg/ml ; 0.00001 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.63
Solubility :	0.00444 mg/ml ; 0.0000236 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.73

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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