3',6'-Dihydroxy-3-oxo-N-(prop-2-yn-1-yl)-3H-spiro[isobenzofuran-1,9'-xanthene]-5-carboxamide

Introduction

CAS No. :	510758-19-7	MDL No. :	MFCD28505571
Formula :	C24H15NO6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UNBAJBIGCBVWJU-UHFFFAOYSA-N
M.W :	413.38	Pubchem ID :	89857150
Synonyms :		Chemical Name :	3',6'-Dihydroxy-3-oxo-N-(prop-2-yn-1-yl)-3H-spiro[isobenzofuran-1,9'-xanthene]-5-carboxamide

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.08
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	109.52
TPSA :	105.09 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.58
Log Po/w (XLOGP3) :	2.81
Log Po/w (WLOGP) :	3.0
Log Po/w (MLOGP) :	2.54
Log Po/w (SILICOS-IT) :	3.63
Consensus Log Po/w :	2.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.4
Solubility :	0.0163 mg/ml ; 0.0000394 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.67
Solubility :	0.00876 mg/ml ; 0.0000212 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.58
Solubility :	0.000108 mg/ml ; 0.000000262 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.19

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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