4,4',4'',4'''-(Pyrene-1,3,6,8-tetrayl)tetrabenzoic acid

Introduction

CAS No. :	933047-52-0	MDL No. :	MFCD30478418
Formula :	C44H26O8	Boiling Point :	No data available
Linear Structure Formula :	C16H6(C6H4COOH)4	InChI Key :	HVCDAMXLLUJLQZ-UHFFFAOYSA-N
M.W :	682.67	Pubchem ID :	90005588
Synonyms :

Physicochemical Properties

Num. heavy atoms :	52
Num. arom. heavy atoms :	40
Fraction Csp3 :	0.0
Num. rotatable bonds :	8
Num. H-bond acceptors :	8.0
Num. H-bond donors :	4.0
Molar Refractivity :	199.73
TPSA :	149.2 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) :	-3.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.4
Log Po/w (XLOGP3) :	9.64
Log Po/w (WLOGP) :	10.04
Log Po/w (MLOGP) :	6.43
Log Po/w (SILICOS-IT) :	8.78
Consensus Log Po/w :	7.66

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	2.0
Muegge :	3.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-10.19
Solubility :	0.0000000444 mg/ml ; 0.0000000001 mol/l
Class :	Insoluble
Log S (Ali) :	-12.69
Solubility :	0.0000000001 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-13.73
Solubility :	0.0 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.55

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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