Methyl 3-methylfuran-2-carboxylate

Introduction

CAS No. :	6141-57-7	MDL No. :	MFCD00014110
Formula :	C7H8O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AQQYRDKMXXSIMP-UHFFFAOYSA-N
M.W :	140.14	Pubchem ID :	350231
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.29
Num. rotatable bonds :	2
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) :	-6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.96
Log Po/w (XLOGP3) :	1.54
Log Po/w (WLOGP) :	1.37
Log Po/w (MLOGP) :	0.37
Log Po/w (SILICOS-IT) :	1.55
Consensus Log Po/w :	1.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.92
Solubility :	1.7 mg/ml ; 0.0121 mol/l
Class :	Very soluble
Log S (Ali) :	-1.98
Solubility :	1.48 mg/ml ; 0.0105 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.05
Solubility :	1.26 mg/ml ; 0.00897 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.33

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

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