5-Hydroxymethyl-2-furancarboxylic acid

Introduction

CAS No. :	6338-41-6	MDL No. :	MFCD03274472
Formula :	C6H6O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PCSKKIUURRTAEM-UHFFFAOYSA-N
M.W :	142.11	Pubchem ID :	80642
Synonyms :	NSC 40739

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.17
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	31.8
TPSA :	70.67 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) :	-7.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.81
Log Po/w (XLOGP3) :	0.0
Log Po/w (WLOGP) :	0.32
Log Po/w (MLOGP) :	-0.83
Log Po/w (SILICOS-IT) :	0.49
Consensus Log Po/w :	0.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.96
Solubility :	15.6 mg/ml ; 0.11 mol/l
Class :	Very soluble
Log S (Ali) :	-1.04
Solubility :	13.1 mg/ml ; 0.0922 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.79
Solubility :	23.1 mg/ml ; 0.163 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.27

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:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine