5-(Hydroxymethyl)furan-2-carbaldehyde

Introduction

CAS No. :	67-47-0	MDL No. :	MFCD00003234
Formula :	C6H6O3	Boiling Point :	-
Linear Structure Formula :	C4H2O(CHO)(CH2OH)	InChI Key :	NOEGNKMFWQHSLB-UHFFFAOYSA-N
M.W :	126.11	Pubchem ID :	237332
Synonyms :	2-Hydroxymethyl-5-furfural;2-Formyl-5-hydroxymethylfuran;5-HMF-AesRx;AES-103;5-HMF;BAX-555;NSC 40738	Chemical Name :	5-(Hydroxymethyl)furan-2-carbaldehyde

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.17
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	30.22
TPSA :	50.44 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) :	-7.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.91
Log Po/w (XLOGP3) :	-0.58
Log Po/w (WLOGP) :	0.43
Log Po/w (MLOGP) :	-1.06
Log Po/w (SILICOS-IT) :	1.24
Consensus Log Po/w :	0.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.54
Solubility :	36.7 mg/ml ; 0.291 mol/l
Class :	Very soluble
Log S (Ali) :	-0.01
Solubility :	124.0 mg/ml ; 0.98 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.35
Solubility :	5.67 mg/ml ; 0.045 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.25

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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