3217-47-8 2,3,5,6-Tetrafluoroterephthalaldehyde

Introduction

CAS No. :	3217-47-8	MDL No. :	MFCD08704256
Formula :	C8H2F4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WJHRAPYKYJKACM-UHFFFAOYSA-N
M.W :	206.09	Pubchem ID :	10420501
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	37.05
TPSA :	34.14 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) :	-6.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.66
Log Po/w (XLOGP3) :	1.25
Log Po/w (WLOGP) :	3.55
Log Po/w (MLOGP) :	2.46
Log Po/w (SILICOS-IT) :	3.87
Consensus Log Po/w :	2.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.09
Solubility :	1.67 mg/ml ; 0.00812 mol/l
Class :	Soluble
Log S (Ali) :	-1.57
Solubility :	5.61 mg/ml ; 0.0272 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.42
Solubility :	0.0787 mg/ml ; 0.000382 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.28

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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