Anthra[2,1,9-def:6,5,10-d'e'f']diisochromene-1,3,8,10-tetraone

Introduction

CAS No. :	128-69-8	MDL No. :	MFCD00006916
Formula :	C24H8O6	Boiling Point :	-
Linear Structure Formula :	C20H8(CO)4O2	InChI Key :	CLYVDMAATCIVBF-UHFFFAOYSA-N
M.W :	392.32	Pubchem ID :	67191
Synonyms :		Chemical Name :	Anthra[2,1,9-def:6,5,10-d'e'f']diisochromene-1,3,8,10-tetraone

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	20
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	107.14
TPSA :	86.74 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.8
Log Po/w (XLOGP3) :	4.49
Log Po/w (WLOGP) :	4.36
Log Po/w (MLOGP) :	4.56
Log Po/w (SILICOS-IT) :	5.43
Consensus Log Po/w :	4.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.59
Solubility :	0.000998 mg/ml ; 0.00000254 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.03
Solubility :	0.000364 mg/ml ; 0.000000929 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.32
Solubility :	0.00000186 mg/ml ; 0.0000000047 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	4.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.56

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:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine