6-Isopropoxy-9-oxo-9H-xanthene-2-carboxylic acid

Introduction

CAS No. :	33458-93-4	MDL No. :	MFCD08056083
Formula :	C17H14O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AQFFXPQJLZFABJ-UHFFFAOYSA-N
M.W :	298.29	Pubchem ID :	119461
Synonyms :		Chemical Name :	6-Isopropoxy-9-oxo-9H-xanthene-2-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	14
Fraction Csp3 :	0.18
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	83.06
TPSA :	76.74 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.58
Log Po/w (XLOGP3) :	3.89
Log Po/w (WLOGP) :	3.43
Log Po/w (MLOGP) :	1.79
Log Po/w (SILICOS-IT) :	3.46
Consensus Log Po/w :	3.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.41
Solubility :	0.0115 mg/ml ; 0.0000386 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.2
Solubility :	0.00188 mg/ml ; 0.00000632 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.21
Solubility :	0.00182 mg/ml ; 0.00000611 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.73

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P332+P313	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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