4-Ethyl-4'-(trans-4-pentylcyclohexyl)-1,1'-biphenyl

Introduction

CAS No. :	79709-85-6	MDL No. :	MFCD01941072
Formula :	C25H34	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JOLGXBQYTARJLD-UHFFFAOYSA-N
M.W :	334.54	Pubchem ID :	630553
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.52
Num. rotatable bonds :	7
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	112.57
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-1.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.93
Log Po/w (XLOGP3) :	9.3
Log Po/w (WLOGP) :	7.77
Log Po/w (MLOGP) :	7.45
Log Po/w (SILICOS-IT) :	7.72
Consensus Log Po/w :	7.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.67
Solubility :	0.00000721 mg/ml ; 0.0000000216 mol/l
Class :	Poorly soluble
Log S (Ali) :	-9.2
Solubility :	0.00000021 mg/ml ; 0.0000000006 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.89
Solubility :	0.000000433 mg/ml ; 0.0000000013 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.44

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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