Ethyl 5-amino-4-cyano-3-(2-ethoxy-2-oxoethyl)thiophene-2-carboxylate

Introduction

CAS No. :	58168-20-0	MDL No. :	MFCD00832845
Formula :	C12H14N2O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FLAGIUJSXKJCOB-UHFFFAOYSA-N
M.W :	282.32	Pubchem ID :	2741370
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.42
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	70.2
TPSA :	130.65 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.53
Log Po/w (XLOGP3) :	2.23
Log Po/w (WLOGP) :	1.49
Log Po/w (MLOGP) :	0.31
Log Po/w (SILICOS-IT) :	2.77
Consensus Log Po/w :	1.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.73
Solubility :	0.528 mg/ml ; 0.00187 mol/l
Class :	Soluble
Log S (Ali) :	-4.61
Solubility :	0.00695 mg/ml ; 0.0000246 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.76
Solubility :	0.493 mg/ml ; 0.00175 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.23

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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