(S)-Diethyl 2-(5-(methylamino)thiophene-2-carboxamido)pentanedioate

Introduction

CAS No. :	112889-02-8	MDL No. :	MFCD09750956
Formula :	C15H22N2O5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OIUDYHGOODXYDK-JTQLQIEISA-N
M.W :	342.41	Pubchem ID :	11325332
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.53
Num. rotatable bonds :	12
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	87.65
TPSA :	121.97 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.06
Log Po/w (XLOGP3) :	2.4
Log Po/w (WLOGP) :	1.6
Log Po/w (MLOGP) :	0.71
Log Po/w (SILICOS-IT) :	2.89
Consensus Log Po/w :	2.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.84
Solubility :	0.491 mg/ml ; 0.00143 mol/l
Class :	Soluble
Log S (Ali) :	-4.6
Solubility :	0.00854 mg/ml ; 0.0000249 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.89
Solubility :	0.0439 mg/ml ; 0.000128 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.44

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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