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

Introduction

CAS No. :	1000623-95-9	MDL No. :	MFCD16619382
Formula :	C30H38Br2N2O2S2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JVVGLKKTAZYUQU-UHFFFAOYSA-N
M.W :	682.57	Pubchem ID :	53439694
Synonyms :

Physicochemical Properties

Num. heavy atoms :	38
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 :	174.62
TPSA :	100.48 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.82
Log Po/w (XLOGP3) :	9.93
Log Po/w (WLOGP) :	9.97
Log Po/w (MLOGP) :	6.15
Log Po/w (SILICOS-IT) :	11.75
Consensus Log Po/w :	8.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-9.75
Solubility :	0.00000012 mg/ml ; 0.0000000002 mol/l
Class :	Poorly soluble
Log S (Ali) :	-11.97
Solubility :	0.0000000007 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-11.2
Solubility :	0.0000000043 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:
Precautionary Statements:	P305+P351+P338	UN#:
Hazard Statements:	H315-H319	Packing Group:
GHS Pictogram:

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