Ethyl 3-oxo-3-(thiophen-2-yl)propanoate

Introduction

CAS No. :	13669-10-8	MDL No. :	MFCD00542649
Formula :	C9H10O3S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VKSDKUXHVLZDHO-UHFFFAOYSA-N
M.W :	198.24	Pubchem ID :	255159
Synonyms :		Chemical Name :	Ethyl 3-oxo-3-(thiophen-2-yl)propanoate

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.33
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.22
TPSA :	71.61 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.0
Log Po/w (XLOGP3) :	2.01
Log Po/w (WLOGP) :	1.88
Log Po/w (MLOGP) :	0.67
Log Po/w (SILICOS-IT) :	2.92
Consensus Log Po/w :	1.9

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.29
Solubility :	1.02 mg/ml ; 0.00513 mol/l
Class :	Soluble
Log S (Ali) :	-3.14
Solubility :	0.143 mg/ml ; 0.000723 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.51
Solubility :	0.618 mg/ml ; 0.00312 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.23

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

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