Methyl 2,4-dioxo-4-(thiophen-2-yl)butanoate

Introduction

CAS No. :	57409-51-5	MDL No. :	MFCD01249731
Formula :	C9H8O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NBLQZHPVSHJRML-UHFFFAOYSA-N
M.W :	212.22	Pubchem ID :	2771673
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.22
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.42
TPSA :	88.68 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.39
Log Po/w (XLOGP3) :	1.52
Log Po/w (WLOGP) :	1.06
Log Po/w (MLOGP) :	-0.27
Log Po/w (SILICOS-IT) :	2.49
Consensus Log Po/w :	1.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.05
Solubility :	1.9 mg/ml ; 0.00896 mol/l
Class :	Soluble
Log S (Ali) :	-2.99
Solubility :	0.217 mg/ml ; 0.00102 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.05
Solubility :	1.88 mg/ml ; 0.00887 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.14

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

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