Benzophenone-3,3',4,4'-tetracarboxylic dianhydride

Introduction

CAS No. :	2421-28-5	MDL No. :	MFCD00005923
Formula :	C17H6O7	Boiling Point :	-
Linear Structure Formula :	OC(C6H3(C2O3))2	InChI Key :	VQVIHDPBMFABCQ-UHFFFAOYSA-N
M.W :	322.23	Pubchem ID :	75498
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	7.0
Num. H-bond donors :	0.0
Molar Refractivity :	75.81
TPSA :	103.81 Ų

Pharmacokinetics

GI absorption :	High
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) :	-6.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.93
Log Po/w (XLOGP3) :	2.0
Log Po/w (WLOGP) :	1.54
Log Po/w (MLOGP) :	1.73
Log Po/w (SILICOS-IT) :	3.16
Consensus Log Po/w :	1.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.34
Solubility :	0.149 mg/ml ; 0.000462 mol/l
Class :	Soluble
Log S (Ali) :	-3.81
Solubility :	0.0503 mg/ml ; 0.000156 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.98
Solubility :	0.00338 mg/ml ; 0.0000105 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.35

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

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