4,4'-Bis(trans-4-propylcyclohexyl)-1,1'-biphenyl

Introduction

CAS No. :	85600-56-2	MDL No. :	MFCD11053445
Formula :	C30H42	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LUCHFKBTWHPREI-UHFFFAOYSA-N
M.W :	402.65	Pubchem ID :	634081
Synonyms :

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.6
Num. rotatable bonds :	7
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	134.49
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) :	-0.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.62
Log Po/w (XLOGP3) :	11.29
Log Po/w (WLOGP) :	9.5
Log Po/w (MLOGP) :	8.45
Log Po/w (SILICOS-IT) :	8.63
Consensus Log Po/w :	8.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-9.28
Solubility :	0.00000021 mg/ml ; 0.0000000005 mol/l
Class :	Poorly soluble
Log S (Ali) :	-11.27
Solubility :	0.0000000022 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-9.64
Solubility :	0.0000000925 mg/ml ; 0.0000000002 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.28

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

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