2-((2R,6S)-2,6-Dimethylmorpholino)-N-(5-(6-morpholino-4-oxo-4H-pyran-2-yl)-9H-thioxanthen-2-yl)aceta

Introduction

CAS No. :	925701-46-8	MDL No. :	MFCD18384974
Formula :	C30H33N3O5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SCELLOWTHJGVIC-BGYRXZFFSA-N
M.W :	547.67	Pubchem ID :	15953870
Synonyms :		Chemical Name :	2-((2R,6S)-2,6-Dimethylmorpholino)-N-(5-(6-morpholino-4-oxo-4H-pyran-2-yl)-9H-thioxanthen-2-yl)acetamide

Physicochemical Properties

Num. heavy atoms :	39
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.4
Num. rotatable bonds :	6
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	158.65
TPSA :	109.55 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.3
Log Po/w (XLOGP3) :	3.53
Log Po/w (WLOGP) :	3.29
Log Po/w (MLOGP) :	2.08
Log Po/w (SILICOS-IT) :	4.58
Consensus Log Po/w :	3.56

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.4
Solubility :	0.00216 mg/ml ; 0.00000394 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.51
Solubility :	0.00167 mg/ml ; 0.00000306 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.21
Solubility :	0.00000339 mg/ml ; 0.0000000062 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.3

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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