Di-tert-butyl 1,4-dioxo-3,6-di(thiophen-2-yl)pyrrolo[3,4-c]pyrrole-2,5(1H,4H)-dicarboxylate

Introduction

CAS No. :	1046864-83-8	MDL No. :	MFCD28098465
Formula :	C24H24N2O6S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JWVNTGQABFZACQ-UHFFFAOYSA-N
M.W :	500.59	Pubchem ID :	59629049
Synonyms :

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.33
Num. rotatable bonds :	8
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	133.8
TPSA :	153.08 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.91
Log Po/w (XLOGP3) :	3.96
Log Po/w (WLOGP) :	5.58
Log Po/w (MLOGP) :	2.64
Log Po/w (SILICOS-IT) :	5.81
Consensus Log Po/w :	4.38

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.3
Solubility :	0.0025 mg/ml ; 0.00000499 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.88
Solubility :	0.0000667 mg/ml ; 0.000000133 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.84
Solubility :	0.000719 mg/ml ; 0.00000144 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.2

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