5-(Methoxymethyl)furan-2-carbaldehyde

Introduction

CAS No. :	1917-64-2	MDL No. :	MFCD02253954
Formula :	C7H8O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ASHVULSQMDWKFO-UHFFFAOYSA-N
M.W :	140.14	Pubchem ID :	74711
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.29
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	34.95
TPSA :	39.44 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) :	-7.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.58
Log Po/w (XLOGP3) :	-0.04
Log Po/w (WLOGP) :	1.09
Log Po/w (MLOGP) :	-0.71
Log Po/w (SILICOS-IT) :	1.7
Consensus Log Po/w :	0.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.86
Solubility :	19.5 mg/ml ; 0.139 mol/l
Class :	Very soluble
Log S (Ali) :	-0.34
Solubility :	64.4 mg/ml ; 0.459 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.06
Solubility :	1.21 mg/ml ; 0.00861 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.46

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

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