3-(5-Bromothiophen-2-yl)-2,5-bis(2-ethylhexyl)-6-(thiophen-2-yl)pyrrolo[3,4-c]pyrrole-1,4(2H,5H)-dio

Introduction

CAS No. :	1308671-90-0	MDL No. :	MFCD26403655
Formula :	C30H39BrN2O2S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IUJFPKGBQVGKRW-UHFFFAOYSA-N
M.W :	603.68	Pubchem ID :	59629052
Synonyms :

Physicochemical Properties

Num. heavy atoms :	37
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 :	166.92
TPSA :	100.48 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-3.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.88
Log Po/w (XLOGP3) :	8.91
Log Po/w (WLOGP) :	9.2
Log Po/w (MLOGP) :	5.6
Log Po/w (SILICOS-IT) :	11.06
Consensus Log Po/w :	8.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-8.63
Solubility :	0.00000141 mg/ml ; 0.0000000023 mol/l
Class :	Poorly soluble
Log S (Ali) :	-10.91
Solubility :	0.0000000075 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-10.46
Solubility :	0.0000000208 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.52

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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