1-Ethyl-4-((4-(trans-4-propylcyclohexyl)phenyl)ethynyl)benzene

Introduction

CAS No. :	107949-21-3	MDL No. :	MFCD11053405
Formula :	C25H30	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VWBHMDVHVYVIAR-UHFFFAOYSA-N
M.W :	330.51	Pubchem ID :	630234
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.44
Num. rotatable bonds :	4
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	109.95
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-2.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.05
Log Po/w (XLOGP3) :	8.61
Log Po/w (WLOGP) :	6.8
Log Po/w (MLOGP) :	7.37
Log Po/w (SILICOS-IT) :	7.4
Consensus Log Po/w :	7.05

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-7.4
Solubility :	0.000013 mg/ml ; 0.0000000394 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.49
Solubility :	0.00000108 mg/ml ; 0.0000000033 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.16
Solubility :	0.00000227 mg/ml ; 0.0000000068 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.94

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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