9-Oxo-9H-xanthene-2-carboxylic acid

Introduction

CAS No. :	40274-67-7	MDL No. :	MFCD00126653
Formula :	C14H8O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JNPRWSKMJDGYAN-UHFFFAOYSA-N
M.W :	240.21	Pubchem ID :	473472
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	14
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	66.95
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) :	-5.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.67
Log Po/w (XLOGP3) :	3.12
Log Po/w (WLOGP) :	2.64
Log Po/w (MLOGP) :	1.6
Log Po/w (SILICOS-IT) :	2.85
Consensus Log Po/w :	2.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.8
Solubility :	0.0377 mg/ml ; 0.000157 mol/l
Class :	Soluble
Log S (Ali) :	-4.21
Solubility :	0.0149 mg/ml ; 0.0000622 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.67
Solubility :	0.00517 mg/ml ; 0.0000215 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.35

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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