4-Methyl-5-oxohex-2-enedioic acid

Introduction

CAS No. :	412324-07-3	MDL No. :	MFCD20642737
Formula :	C7H8O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AZAMSTQBPOVYAK-NSCUHMNNSA-N
M.W :	172.14	Pubchem ID :	71463700
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.29
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	39.03
TPSA :	91.67 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) :	-7.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.49
Log Po/w (XLOGP3) :	0.16
Log Po/w (WLOGP) :	-0.08
Log Po/w (MLOGP) :	-0.42
Log Po/w (SILICOS-IT) :	-0.24
Consensus Log Po/w :	-0.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.74
Solubility :	31.0 mg/ml ; 0.18 mol/l
Class :	Very soluble
Log S (Ali) :	-1.64
Solubility :	3.92 mg/ml ; 0.0228 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.9
Solubility :	1380.0 mg/ml ; 8.0 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.99

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

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