3,6-Bis(5-bromothiophen-2-yl)-2,5-dioctylpyrrolo[3,4-c]pyrrole-1,4(2H,5H)-dione

Introduction

CAS No. :	1057401-13-4	MDL No. :	MFCD16619389
Formula :	C30H38Br2N2O2S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LVCBYFZCUVYBPP-UHFFFAOYSA-N
M.W :	682.57	Pubchem ID :	66822629
Synonyms :

Physicochemical Properties

Num. heavy atoms :	38
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.53
Num. rotatable bonds :	16
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	174.62
TPSA :	100.48 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-3.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	6.66
Log Po/w (XLOGP3) :	10.51
Log Po/w (WLOGP) :	10.26
Log Po/w (MLOGP) :	6.15
Log Po/w (SILICOS-IT) :	12.09
Consensus Log Po/w :	9.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-9.99
Solubility :	0.0000000702 mg/ml ; 0.0000000001 mol/l
Class :	Poorly soluble
Log S (Ali) :	-12.57
Solubility :	0.0000000002 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-11.95
Solubility :	0.0000000008 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.81

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:

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