Xanthene-9-carboxylic acid

Introduction

CAS No. :	82-07-5	MDL No. :	MFCD00005059
Formula :	C14H10O3	Boiling Point :	-
Linear Structure Formula :	C13H9O(COOH)	InChI Key :	VSBFNCXKYIEYIS-UHFFFAOYSA-N
M.W :	226.23	Pubchem ID :	65736
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.07
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	62.55
TPSA :	46.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.92
Log Po/w (XLOGP3) :	2.23
Log Po/w (WLOGP) :	3.01
Log Po/w (MLOGP) :	2.41
Log Po/w (SILICOS-IT) :	2.54
Consensus Log Po/w :	2.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.1
Solubility :	0.178 mg/ml ; 0.000787 mol/l
Class :	Soluble
Log S (Ali) :	-2.84
Solubility :	0.325 mg/ml ; 0.00144 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.08
Solubility :	0.0189 mg/ml ; 0.0000838 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.95

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

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