Dimethyl but-2-ynedioate

Introduction

CAS No. :	762-42-5	MDL No. :	MFCD00008456
Formula :	C6H6O4	Boiling Point :	-
Linear Structure Formula :	CH3OC(O)CCCOOCH3	InChI Key :	VHILMKFSCRWWIJ-UHFFFAOYSA-N
M.W :	142.11	Pubchem ID :	12980
Synonyms :		Chemical Name :	Dimethyl but-2-ynedioate

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	31.69
TPSA :	52.6 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) :	-6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.99
Log Po/w (XLOGP3) :	0.8
Log Po/w (WLOGP) :	-0.58
Log Po/w (MLOGP) :	0.15
Log Po/w (SILICOS-IT) :	0.05
Consensus Log Po/w :	0.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.09
Solubility :	11.5 mg/ml ; 0.0807 mol/l
Class :	Very soluble
Log S (Ali) :	-1.49
Solubility :	4.64 mg/ml ; 0.0327 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.09
Solubility :	115.0 mg/ml ; 0.811 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.68

Signal Word:	Danger	Class:	8
Precautionary Statements:	P210-P264-P270-P280-P301+P312+P330-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P363-P370+P378-P403+P235-P405-P501	UN#:	3265
Hazard Statements:	H227-H302-H314	Packing Group:	Ⅱ
GHS Pictogram:

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