117570-53-3 2-(5,6-Dimethyl-9-oxo-9H-xanthen-4-yl)acetic acid

Introduction

CAS No. :	117570-53-3	MDL No. :	MFCD00870555
Formula :	C17H14O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XGOYIMQSIKSOBS-UHFFFAOYSA-N
M.W :	282.29	Pubchem ID :	123964
Synonyms :	DMXAA;ASA-404;AS1404;5,6-Dimethylxanthenone-4-acetic Acid;NSC 640488	Chemical Name :	2-(5,6-Dimethyl-9-oxo-9H-xanthen-4-yl)acetic acid

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	14
Fraction Csp3 :	0.18
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	81.47
TPSA :	67.51 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.31
Log Po/w (XLOGP3) :	3.15
Log Po/w (WLOGP) :	3.19
Log Po/w (MLOGP) :	2.08
Log Po/w (SILICOS-IT) :	4.22
Consensus Log Po/w :	2.99

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.94
Solubility :	0.0327 mg/ml ; 0.000116 mol/l
Class :	Soluble
Log S (Ali) :	-4.24
Solubility :	0.0163 mg/ml ; 0.0000579 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.84
Solubility :	0.000412 mg/ml ; 0.00000146 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.01

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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