Tetrafluoroisophthalonitrile

Introduction

CAS No. :	2377-81-3	MDL No. :	MFCD00013290
Formula :	C8F4N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WVHMPQKZPHOCRD-UHFFFAOYSA-N
M.W :	200.09	Pubchem ID :	608182
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	35.7
TPSA :	47.58 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.09
Log Po/w (XLOGP3) :	1.76
Log Po/w (WLOGP) :	3.67
Log Po/w (MLOGP) :	2.46
Log Po/w (SILICOS-IT) :	3.51
Consensus Log Po/w :	2.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.51
Solubility :	0.623 mg/ml ; 0.00312 mol/l
Class :	Soluble
Log S (Ali) :	-2.38
Solubility :	0.84 mg/ml ; 0.0042 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.69
Solubility :	0.0407 mg/ml ; 0.000203 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.95

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P501-P261-P270-P271-P264-P280-P337+P313-P305+P351+P338-P361+P364-P332+P313-P301+P310+P330-P302+P352+P312-P304+P340+P311-P403+P233-P405	UN#:	2811
Hazard Statements:	H301+H311+H331-H315-H319	Packing Group:	Ⅲ
GHS Pictogram:

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