Ethyl 2-bromo-4H-thieno[3,2-b]pyrrole-5-carboxylate

Introduction

CAS No. :	238749-50-3	MDL No. :	MFCD15730638
Formula :	C9H8BrNO2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KXGSKTSSCQBDOA-UHFFFAOYSA-N
M.W :	274.13	Pubchem ID :	13164349
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	8
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	59.96
TPSA :	70.33 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.54
Log Po/w (XLOGP3) :	3.39
Log Po/w (WLOGP) :	3.17
Log Po/w (MLOGP) :	2.1
Log Po/w (SILICOS-IT) :	4.03
Consensus Log Po/w :	3.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.9
Solubility :	0.0345 mg/ml ; 0.000126 mol/l
Class :	Soluble
Log S (Ali) :	-4.55
Solubility :	0.0078 mg/ml ; 0.0000284 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.88
Solubility :	0.0357 mg/ml ; 0.00013 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.52

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

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