4100-80-5|3-Methyldihydrofuran-2,5-dione

Introduction

CAS No. :	4100-80-5	MDL No. :	MFCD00005527
Formula :	C5H6O3	Boiling Point :	No data available
Linear Structure Formula :	CH2COOCOCH(CH3)	InChI Key :	DFATXMYLKPCSCX-UHFFFAOYSA-N
M.W :	114.10	Pubchem ID :	20051
Synonyms :		Chemical Name :	3-Methyldihydrofuran-2,5-dione

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	25.52
TPSA :	43.37 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) :	-6.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.91
Log Po/w (XLOGP3) :	0.11
Log Po/w (WLOGP) :	0.1
Log Po/w (MLOGP) :	0.33
Log Po/w (SILICOS-IT) :	0.99
Consensus Log Po/w :	0.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.62
Solubility :	27.6 mg/ml ; 0.242 mol/l
Class :	Very soluble
Log S (Ali) :	-0.58
Solubility :	30.3 mg/ml ; 0.265 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.61
Solubility :	28.2 mg/ml ; 0.247 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.73

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P403+P233-P405-P501	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
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