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

Introduction

CAS No. :	1105187-36-7	MDL No. :	MFCD11973824
Formula :	C8H6BrNO2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FZMSYEZKZFUHPQ-UHFFFAOYSA-N
M.W :	260.11	Pubchem ID :	44118324
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	8
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	55.16
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) :	-5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.42
Log Po/w (XLOGP3) :	2.69
Log Po/w (WLOGP) :	2.78
Log Po/w (MLOGP) :	1.81
Log Po/w (SILICOS-IT) :	3.7
Consensus Log Po/w :	2.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.47
Solubility :	0.088 mg/ml ; 0.000338 mol/l
Class :	Soluble
Log S (Ali) :	-3.82
Solubility :	0.0394 mg/ml ; 0.000152 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.48
Solubility :	0.0853 mg/ml ; 0.000328 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.35

Signal Word:	Warning	Class:
Precautionary Statements:	P280	UN#:
Hazard Statements:	H302-H317	Packing Group:
GHS Pictogram:

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