71866-86-9 4,4''-Diethynyl-5'-(4-ethynylphenyl)-1,1':3',1''-terphenyl

Introduction

CAS No. :	71866-86-9	MDL No. :	MFCD00344835
Formula :	C30H18	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XJIJQOFZIULKCI-UHFFFAOYSA-N
M.W :	378.46	Pubchem ID :	13244693
Synonyms :

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	126.55
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) :	-3.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.87
Log Po/w (XLOGP3) :	7.54
Log Po/w (WLOGP) :	6.87
Log Po/w (MLOGP) :	8.18
Log Po/w (SILICOS-IT) :	8.87
Consensus Log Po/w :	7.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.33
Solubility :	0.0000177 mg/ml ; 0.0000000467 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.38
Solubility :	0.0000159 mg/ml ; 0.0000000421 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-10.14
Solubility :	0.0000000277 mg/ml ; 0.0000000001 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.98

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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