Ethyl 2-(2-(4-(furan-2-carbonyl)piperazin-1-yl)acetamido)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-ca

Introduction

CAS No. :	835598-94-2	MDL No. :	MFCD05123600
Formula :	C21H25N3O5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KEVHLTCEMHIJTQ-UHFFFAOYSA-N
M.W :	431.51	Pubchem ID :	2697686
Synonyms :		Chemical Name :	Ethyl 2-(2-(4-(furan-2-carbonyl)piperazin-1-yl)acetamido)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.48
Num. rotatable bonds :	9
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	120.06
TPSA :	120.33 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.27
Log Po/w (XLOGP3) :	2.97
Log Po/w (WLOGP) :	1.45
Log Po/w (MLOGP) :	1.0
Log Po/w (SILICOS-IT) :	3.48
Consensus Log Po/w :	2.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.04
Solubility :	0.0394 mg/ml ; 0.0000914 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.16
Solubility :	0.00298 mg/ml ; 0.00000692 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.74
Solubility :	0.00789 mg/ml ; 0.0000183 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.92

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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