Diethyl 2,2'-((3-cyano-4-(2-ethoxy-2-oxoethyl)-5-(ethoxycarbonyl)thiophen-2-yl)azanediyl)diacetate

Introduction

CAS No. :	58194-26-6	MDL No. :	MFCD09839706
Formula :	C20H26N2O8S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UJPLQWOIPCSWCI-UHFFFAOYSA-N
M.W :	454.49	Pubchem ID :	12253549
Synonyms :

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.55
Num. rotatable bonds :	16
Num. H-bond acceptors :	9.0
Num. H-bond donors :	0.0
Molar Refractivity :	111.41
TPSA :	160.47 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.65
Log Po/w (XLOGP3) :	3.06
Log Po/w (WLOGP) :	1.83
Log Po/w (MLOGP) :	0.62
Log Po/w (SILICOS-IT) :	3.98
Consensus Log Po/w :	2.83

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.65
Solubility :	0.102 mg/ml ; 0.000224 mol/l
Class :	Soluble
Log S (Ali) :	-6.1
Solubility :	0.000364 mg/ml ; 0.000000801 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-4.1
Solubility :	0.0361 mg/ml ; 0.0000794 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.21

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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