4-Propyl-2,3'',4'',5''-tetrafluoro-1,1':4',1''-terphenyl

Introduction

CAS No. :	205806-88-8	MDL No. :	MFCD16038524
Formula :	C21H16F4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XOGPWSCWTHCEKH-UHFFFAOYSA-N
M.W :	344.35	Pubchem ID :	67567646
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.14
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	91.73
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) :	-3.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.96
Log Po/w (XLOGP3) :	6.91
Log Po/w (WLOGP) :	8.21
Log Po/w (MLOGP) :	7.35
Log Po/w (SILICOS-IT) :	8.0
Consensus Log Po/w :	6.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.6
Solubility :	0.0000871 mg/ml ; 0.000000253 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.72
Solubility :	0.0000654 mg/ml ; 0.00000019 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.71
Solubility :	0.0000000673 mg/ml ; 0.0000000002 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.49

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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