Furan-2,5-dicarbaldehyde

Introduction

CAS No. :	823-82-5	MDL No. :	MFCD00671517
Formula :	C6H4O3	Boiling Point :	-
Linear Structure Formula :	C4OH2(C(O)H)2	InChI Key :	PXJJKVNIMAZHCB-UHFFFAOYSA-N
M.W :	124.09	Pubchem ID :	69980
Synonyms :		Chemical Name :	Furan-2,5-dicarbaldehyde

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	29.48
TPSA :	47.28 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) :	-6.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.56
Log Po/w (XLOGP3) :	0.58
Log Po/w (WLOGP) :	0.9
Log Po/w (MLOGP) :	-1.15
Log Po/w (SILICOS-IT) :	1.55
Consensus Log Po/w :	0.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.25
Solubility :	6.92 mg/ml ; 0.0557 mol/l
Class :	Very soluble
Log S (Ali) :	-1.15
Solubility :	8.87 mg/ml ; 0.0715 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.46
Solubility :	4.26 mg/ml ; 0.0344 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.08

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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