Acetylenedicarboxylic Acid

Introduction

CAS No. :	142-45-0	MDL No. :	MFCD00004362
Formula :	C4H2O4	Boiling Point :	-
Linear Structure Formula :	C2(CO2H)2	InChI Key :	YTIVTFGABIZHHX-UHFFFAOYSA-N
M.W :	114.06	Pubchem ID :	371
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	23.05
TPSA :	74.6 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) :	-6.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.23
Log Po/w (XLOGP3) :	0.14
Log Po/w (WLOGP) :	-0.76
Log Po/w (MLOGP) :	-0.64
Log Po/w (SILICOS-IT) :	-0.95
Consensus Log Po/w :	-0.4

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-0.64
Solubility :	26.4 mg/ml ; 0.232 mol/l
Class :	Very soluble
Log S (Ali) :	-1.26
Solubility :	6.22 mg/ml ; 0.0546 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	1.35
Solubility :	2540.0 mg/ml ; 22.2 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.62

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P301+P310-P305+P351+P338	UN#:	2811
Hazard Statements:	H301-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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