29261-33-4 2,2'-(Perfluorocyclohexa-2,5-diene-1,4-diylidene)dimalononitrile

Introduction

CAS No. :	29261-33-4	MDL No. :	MFCD00042382
Formula :	C12F4N4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IXHWGNYCZPISET-UHFFFAOYSA-N
M.W :	276.15	Pubchem ID :	2733307
Synonyms :
UV :	339 nm (in THF)
FL :	402 nm (in THF)	Materials Type :	Other OLED Materials

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	8.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.79
TPSA :	95.16 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.35
Log Po/w (XLOGP3) :	0.25
Log Po/w (WLOGP) :	2.32
Log Po/w (MLOGP) :	1.52
Log Po/w (SILICOS-IT) :	3.6
Consensus Log Po/w :	1.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.93
Solubility :	3.23 mg/ml ; 0.0117 mol/l
Class :	Very soluble
Log S (Ali) :	-1.81
Solubility :	4.29 mg/ml ; 0.0155 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.95
Solubility :	0.0311 mg/ml ; 0.000113 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.59

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P280-P301+P310-P311	UN#:	3439
Hazard Statements:	H301+H311+H331	Packing Group:	Ⅲ
GHS Pictogram:

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