3,4-Difluoro-4'-(trans-4-propylcyclohexyl)-1,1'-biphenyl

Introduction

CAS No. :	85312-59-0	MDL No. :	MFCD09838999
Formula :	C21H24F2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VULXHDGYVHCLLN-UHFFFAOYSA-N
M.W :	314.41	Pubchem ID :	612306
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.43
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	93.1
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-2.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.13
Log Po/w (XLOGP3) :	7.62
Log Po/w (WLOGP) :	7.55
Log Po/w (MLOGP) :	6.44
Log Po/w (SILICOS-IT) :	6.86
Consensus Log Po/w :	6.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.71
Solubility :	0.000061 mg/ml ; 0.000000194 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.46
Solubility :	0.0000109 mg/ml ; 0.0000000348 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.86
Solubility :	0.00000437 mg/ml ; 0.0000000139 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.31

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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