(E)-Pent-2-enedioic acid

Introduction

CAS No. :	628-48-8	MDL No. :	MFCD00002784
Formula :	C5H6O4	Boiling Point :	No data available
Linear Structure Formula :	HO2CCHCHCH2CO2H	InChI Key :	XVOUMQNXTGKGMA-OWOJBTEDSA-N
M.W :	130.10	Pubchem ID :	5280498
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.2
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	29.22
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) :	-7.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.5
Log Po/w (XLOGP3) :	-0.29
Log Po/w (WLOGP) :	0.1
Log Po/w (MLOGP) :	-0.23
Log Po/w (SILICOS-IT) :	-0.47
Consensus Log Po/w :	-0.08

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-0.27
Solubility :	70.5 mg/ml ; 0.542 mol/l
Class :	Very soluble
Log S (Ali) :	-0.82
Solubility :	19.8 mg/ml ; 0.152 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.92
Solubility :	1070.0 mg/ml ; 8.22 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.38

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:
Hazard Statements:	H315-H319	Packing Group:
GHS Pictogram:

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