3-(1H-Indol-3-yl)-2-(1,3,8,10-tetraoxo-9-(tridecan-7-yl)-3,8,9,10-tetrahydroanthra[2,1,9-def:6,5,10-

Introduction

CAS No. :	1375279-77-8	MDL No. :	N/A
Formula :	C48H45N3O6	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UHFFZPLLEXRHCZ-UHFFFAOYSA-N
M.W :	759.89	Pubchem ID :	101578378
Synonyms :

Physicochemical Properties

Num. heavy atoms :	57
Num. arom. heavy atoms :	35
Fraction Csp3 :	0.31
Num. rotatable bonds :	15
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	234.03
TPSA :	131.23 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) :	5.7
Log Po/w (XLOGP3) :	11.24
Log Po/w (WLOGP) :	9.79
Log Po/w (MLOGP) :	6.15
Log Po/w (SILICOS-IT) :	11.7
Consensus Log Po/w :	8.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-11.1
Solubility :	0.0000000061 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (Ali) :	-13.97
Solubility :	0.0 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-15.56
Solubility :	0.0 mg/ml ; 2.75e-16 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.45

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

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