Furan-2,5-dicarboxylic acid

Introduction

CAS No. :	3238-40-2	MDL No. :	MFCD00016582
Formula :	C6H4O5	Boiling Point :	-
Linear Structure Formula :	C4H2O(COOH)2	InChI Key :	CHTHALBTIRVDBM-UHFFFAOYSA-N
M.W :	156.09	Pubchem ID :	76720
Synonyms :		Chemical Name :	Furan-2,5-dicarboxylic acid

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	32.63
TPSA :	87.74 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.42
Log Po/w (XLOGP3) :	0.71
Log Po/w (WLOGP) :	0.68
Log Po/w (MLOGP) :	-0.67
Log Po/w (SILICOS-IT) :	0.06
Consensus Log Po/w :	0.24

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.46
Solubility :	5.42 mg/ml ; 0.0347 mol/l
Class :	Very soluble
Log S (Ali) :	-2.13
Solubility :	1.16 mg/ml ; 0.0074 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.34
Solubility :	70.7 mg/ml ; 0.453 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.32

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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