3-(2,3-Dihydrobenzo[b][1,4]dioxin-6-yl)-5-morpholino-7H-thieno[3,2-b]pyran-7-one

Introduction

CAS No. :	1174428-47-7	MDL No. :	MFCD31382129
Formula :	C19H17NO5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BYTKNUOMWLJVNQ-UHFFFAOYSA-N
M.W :	371.41	Pubchem ID :	44180156
Synonyms :		Chemical Name :	3-(2,3-Dihydrobenzo[b][1,4]dioxin-6-yl)-5-morpholino-7H-thieno[3,2-b]pyran-7-one

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.32
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	102.39
TPSA :	89.38 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.34
Log Po/w (XLOGP3) :	2.86
Log Po/w (WLOGP) :	2.75
Log Po/w (MLOGP) :	1.38
Log Po/w (SILICOS-IT) :	4.6
Consensus Log Po/w :	2.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.24
Solubility :	0.0214 mg/ml ; 0.0000576 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.4
Solubility :	0.0149 mg/ml ; 0.0000402 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.56
Solubility :	0.00102 mg/ml ; 0.00000275 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.53

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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