(E)-6-Bromo-3-(6-bromo-1-(2-octyldodecyl)-2-oxoindolin-3-ylidene)-1-(2-octyldodecyl)indolin-2-one

Introduction

CAS No. :	1375101-06-6	MDL No. :	MFCD30489176
Formula :	C56H88Br2N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IBVJZYTVOIAPRS-DBFBYELTSA-N
M.W :	981.12	Pubchem ID :	102486477
Synonyms :

Physicochemical Properties

Num. heavy atoms :	62
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.71
Num. rotatable bonds :	36
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	290.33
TPSA :	40.62 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) :	3.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	9.84
Log Po/w (XLOGP3) :	22.6
Log Po/w (WLOGP) :	17.85
Log Po/w (MLOGP) :	10.25
Log Po/w (SILICOS-IT) :	19.57
Consensus Log Po/w :	16.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-17.93
Solubility :	0.0 mg/ml ; 1.18e-18 mol/l
Class :	Insoluble
Log S (Ali) :	-23.86
Solubility :	1.37e-21 mg/ml ; 1.39e-24 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-20.64
Solubility :	2.25e-18 mg/ml ; 2.3e-21 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	8.29

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