Benzophenonetetracarboxylic Acid

Introduction

CAS No. :	2479-49-4	MDL No. :	MFCD00020283
Formula :	C17H10O9	Boiling Point :	-
Linear Structure Formula :	(HOOC)2C6H3C(O)C6H3(COOH)2	InChI Key :	UITKHKNFVCYWNG-UHFFFAOYSA-N
M.W :	358.26	Pubchem ID :	75592
Synonyms :	3,3',4,4'-Benzophenonetetracarboxylic acid	Chemical Name :	Benzophenonetetracarboxylic Acid

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	6
Num. H-bond acceptors :	9.0
Num. H-bond donors :	4.0
Molar Refractivity :	84.15
TPSA :	166.27 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.14
Log Po/w (XLOGP3) :	1.37
Log Po/w (WLOGP) :	1.71
Log Po/w (MLOGP) :	1.36
Log Po/w (SILICOS-IT) :	1.17
Consensus Log Po/w :	1.15

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	-2.87
Solubility :	0.483 mg/ml ; 0.00135 mol/l
Class :	Soluble
Log S (Ali) :	-4.46
Solubility :	0.0123 mg/ml ; 0.0000343 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.31
Solubility :	1.74 mg/ml ; 0.00485 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.25

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280	UN#:	N/A
Hazard Statements:	H317	Packing Group:	N/A
GHS Pictogram:

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