Methyl 3-amino-4-bromothiophene-2-carboxylate

Introduction

CAS No. :	161833-42-7	MDL No. :	MFCD09038329
Formula :	C6H6BrNO2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LWSWLXPUUCBUPI-UHFFFAOYSA-N
M.W :	236.09	Pubchem ID :	53346568
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.17
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.7
TPSA :	80.56 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.1
Log Po/w (XLOGP3) :	2.35
Log Po/w (WLOGP) :	1.89
Log Po/w (MLOGP) :	1.08
Log Po/w (SILICOS-IT) :	2.36
Consensus Log Po/w :	1.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.99
Solubility :	0.242 mg/ml ; 0.00103 mol/l
Class :	Soluble
Log S (Ali) :	-3.68
Solubility :	0.0491 mg/ml ; 0.000208 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.24
Solubility :	1.35 mg/ml ; 0.00571 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.44

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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