Methyl 4-bromothieno[2,3-c]pyridine-2-carboxylate

Introduction

CAS No. :	145325-40-2	MDL No. :	MFCD08275124
Formula :	C9H6BrNO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	REZMNBYKKVGMCD-UHFFFAOYSA-N
M.W :	272.12	Pubchem ID :	18516253
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.11
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	58.6
TPSA :	67.43 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) :	-6.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.38
Log Po/w (XLOGP3) :	2.75
Log Po/w (WLOGP) :	2.85
Log Po/w (MLOGP) :	1.8
Log Po/w (SILICOS-IT) :	3.63
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) :	-3.6
Solubility :	0.0678 mg/ml ; 0.000249 mol/l
Class :	Soluble
Log S (Ali) :	-3.82
Solubility :	0.0411 mg/ml ; 0.000151 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.9
Solubility :	0.0344 mg/ml ; 0.000126 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.43

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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