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

Introduction

CAS No. :	87260-24-0	MDL No. :	MFCD11053438
Formula :	C21H25F	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DYBQDZYHNOGWIK-UHFFFAOYSA-N
M.W :	296.42	Pubchem ID :	611152
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.43
Num. rotatable bonds :	4
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	93.14
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-2.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.08
Log Po/w (XLOGP3) :	7.52
Log Po/w (WLOGP) :	6.99
Log Po/w (MLOGP) :	6.07
Log Po/w (SILICOS-IT) :	6.46
Consensus Log Po/w :	6.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.56
Solubility :	0.0000826 mg/ml ; 0.000000279 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.35
Solubility :	0.0000131 mg/ml ; 0.0000000442 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.59
Solubility :	0.00000767 mg/ml ; 0.0000000259 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.2

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H413	Packing Group:	N/A
GHS Pictogram:

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