850583-75-4 3,6-Di(thiophen-2-yl)pyrrolo[3,4-c]pyrrole-1,4(2H,5H)-dione

Introduction

CAS No. :	850583-75-4	MDL No. :	MFCD20257907
Formula :	C14H8N2O2S2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZLIGHMSLZXFKKF-UHFFFAOYSA-N
M.W :	300.36	Pubchem ID :	135742056
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	82.12
TPSA :	122.2 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.02
Log Po/w (XLOGP3) :	1.26
Log Po/w (WLOGP) :	3.06
Log Po/w (MLOGP) :	1.53
Log Po/w (SILICOS-IT) :	6.26
Consensus Log Po/w :	2.83

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.03
Solubility :	0.28 mg/ml ; 0.000933 mol/l
Class :	Soluble
Log S (Ali) :	-3.42
Solubility :	0.113 mg/ml ; 0.000376 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.86
Solubility :	0.000412 mg/ml ; 0.00000137 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.94

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312+P330-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P362-P403+P233-P405-P501	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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