116-71-2 Anthra[9,1,2-cde]benzo[rst]pentaphene-5,10-dione

Introduction

CAS No. :	116-71-2	MDL No. :	MFCD00046330
Formula :	C34H16O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YKSGNOMLAIJTLT-UHFFFAOYSA-N
M.W :	456.49	Pubchem ID :	8317
Synonyms :

Physicochemical Properties

Num. heavy atoms :	36
Num. arom. heavy atoms :	32
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	145.39
TPSA :	34.14 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) :	-3.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.6
Log Po/w (XLOGP3) :	8.03
Log Po/w (WLOGP) :	8.16
Log Po/w (MLOGP) :	5.3
Log Po/w (SILICOS-IT) :	9.02
Consensus Log Po/w :	6.82

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-8.39
Solubility :	0.00000187 mg/ml ; 0.0000000041 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.6
Solubility :	0.00000114 mg/ml ; 0.0000000025 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-13.48
Solubility :	0.0 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.48

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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