2,5-Bis(2-ethylhexyl)-3,6-di(thiophen-2-yl)pyrrolo[3,4-c]pyrrole-1,4(2H,5H)-dione

Introduction

CAS No. :	1185885-86-2	MDL No. :	MFCD22200076
Formula :	C30H40N2O2S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BTJNHAWTSFHBBN-UHFFFAOYSA-N
M.W :	524.78	Pubchem ID :	58517362
Synonyms :

Physicochemical Properties

Num. heavy atoms :	36
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.53
Num. rotatable bonds :	14
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	159.22
TPSA :	100.48 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-3.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.29
Log Po/w (XLOGP3) :	7.88
Log Po/w (WLOGP) :	8.44
Log Po/w (MLOGP) :	5.05
Log Po/w (SILICOS-IT) :	10.37
Consensus Log Po/w :	7.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.5
Solubility :	0.0000164 mg/ml ; 0.0000000313 mol/l
Class :	Poorly soluble
Log S (Ali) :	-9.84
Solubility :	0.0000000761 mg/ml ; 0.0000000001 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.71
Solubility :	0.000000103 mg/ml ; 0.0000000002 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.43

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:

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