1,3-Dibromo-5-(2-ethylhexyl)-4H-thieno[3,4-c]pyrrole-4,6(5H)-dione

Introduction

CAS No. :	1231160-83-0	MDL No. :	MFCD23703120
Formula :	C14H17Br2NO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AOZLCBYWDXFKCJ-UHFFFAOYSA-N
M.W :	423.16	Pubchem ID :	58261078
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.57
Num. rotatable bonds :	6
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	93.65
TPSA :	65.62 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.58
Log Po/w (XLOGP3) :	5.76
Log Po/w (WLOGP) :	4.7
Log Po/w (MLOGP) :	4.3
Log Po/w (SILICOS-IT) :	5.78
Consensus Log Po/w :	4.83

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.88
Solubility :	0.000556 mg/ml ; 0.00000131 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.91
Solubility :	0.0000525 mg/ml ; 0.000000124 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.78
Solubility :	0.000696 mg/ml ; 0.00000164 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.6

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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