5,12-Dibromo-2,9-bis(2-ethylhexyl)anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetr

Introduction

CAS No. :	851786-15-7	MDL No. :	MFCD27923071
Formula :	C40H40Br2N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YGQFUAOYYKZQKI-UHFFFAOYSA-N
M.W :	772.57	Pubchem ID :	58309871
Synonyms :

Physicochemical Properties

Num. heavy atoms :	48
Num. arom. heavy atoms :	26
Fraction Csp3 :	0.4
Num. rotatable bonds :	12
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	211.32
TPSA :	78.14 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-2.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	6.54
Log Po/w (XLOGP3) :	11.35
Log Po/w (WLOGP) :	9.92
Log Po/w (MLOGP) :	7.67
Log Po/w (SILICOS-IT) :	12.13
Consensus Log Po/w :	9.52

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-11.39
Solubility :	0.0000000032 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (Ali) :	-12.97
Solubility :	0.0000000001 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-14.84
Solubility :	0.0 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.91

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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