3-Methoxyfuran-2-carbaldehyde

Introduction

CAS No. :	32487-58-4	MDL No. :	MFCD15143812
Formula :	C6H6O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NEFRUHCNVKRDIP-UHFFFAOYSA-N
M.W :	126.11	Pubchem ID :	17756553
Synonyms :

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 :	0.0
Molar Refractivity :	30.59
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) :	-6.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.44
Log Po/w (XLOGP3) :	0.75
Log Po/w (WLOGP) :	1.1
Log Po/w (MLOGP) :	-0.79
Log Po/w (SILICOS-IT) :	1.39
Consensus Log Po/w :	0.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.37
Solubility :	5.34 mg/ml ; 0.0423 mol/l
Class :	Very soluble
Log S (Ali) :	-1.16
Solubility :	8.77 mg/ml ; 0.0695 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.65
Solubility :	2.86 mg/ml ; 0.0226 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.34

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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