2,3,7,8-Tetrahydroxychromeno[5,4,3-cde]chromene-5,10-dione

Introduction

CAS No. :	476-66-4	MDL No. :	MFCD00006914
Formula :	C14H6O8	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AFSDNFLWKVMVRB-UHFFFAOYSA-N
M.W :	302.19	Pubchem ID :	5281855
Synonyms :	Gallogen;Elagostasine;HSDB 7574;CCRIS 774;Benzoaric acid;Alizarine Yellow;TBBD;Lagistase	Chemical Name :	2,3,7,8-Tetrahydroxychromeno[5,4,3-cde]chromene-5,10-dione

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	8.0
Num. H-bond donors :	4.0
Molar Refractivity :	75.31
TPSA :	141.34 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.79
Log Po/w (XLOGP3) :	1.1
Log Po/w (WLOGP) :	1.31
Log Po/w (MLOGP) :	0.14
Log Po/w (SILICOS-IT) :	1.67
Consensus Log Po/w :	1.0

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.94
Solubility :	0.343 mg/ml ; 0.00114 mol/l
Class :	Soluble
Log S (Ali) :	-3.66
Solubility :	0.066 mg/ml ; 0.000218 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.35
Solubility :	0.136 mg/ml ; 0.000449 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	3.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.17

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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