4,9-Dibromo-2,7-bis(2-octyldodecyl)benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetraone

Introduction

CAS No. :	1100243-35-3	MDL No. :	MFCD27923035
Formula :	C54H84Br2N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NWRUYRQLNMLUMB-UHFFFAOYSA-N
M.W :	985.06	Pubchem ID :	59523065
Synonyms :

Physicochemical Properties

Num. heavy atoms :	62
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.74
Num. rotatable bonds :	36
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	282.98
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 :	No
Log Kp (skin permeation) :	3.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	10.45
Log Po/w (XLOGP3) :	21.76
Log Po/w (WLOGP) :	16.39
Log Po/w (MLOGP) :	10.02
Log Po/w (SILICOS-IT) :	19.56
Consensus Log Po/w :	15.63

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-17.47
Solubility :	0.0 mg/ml ; 3.38e-18 mol/l
Class :	Insoluble
Log S (Ali) :	-23.77
Solubility :	1.66e-21 mg/ml ; 1.69e-24 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-20.0
Solubility :	9.76e-18 mg/ml ; 9.91e-21 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	7.57

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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