2'-Fluoro-4-pentyl-4''-propyl-1,1':4',1''-terphenyl

Introduction

CAS No. :	95759-51-6	MDL No. :	MFCD11045061
Formula :	C26H29F	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SXGOKAUBXXCAAC-UHFFFAOYSA-N
M.W :	360.51	Pubchem ID :	17977863
Synonyms :

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.31
Num. rotatable bonds :	8
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	116.05
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 :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-2.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.92
Log Po/w (XLOGP3) :	9.04
Log Po/w (WLOGP) :	8.27
Log Po/w (MLOGP) :	7.27
Log Po/w (SILICOS-IT) :	8.85
Consensus Log Po/w :	7.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.74
Solubility :	0.00000663 mg/ml ; 0.0000000184 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.93
Solubility :	0.000000422 mg/ml ; 0.0000000012 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-10.87
Solubility :	0.0000000049 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	2.7

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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