Ethyl 2-amino-5-bromothiophene-3-carboxylate

Introduction

CAS No. :	56387-07-6	MDL No. :	MFCD08275092
Formula :	C7H8BrNO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SUDYCCQPUJJLDR-UHFFFAOYSA-N
M.W :	250.11	Pubchem ID :	53428707
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.29
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.51
TPSA :	80.56 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.35
Log Po/w (XLOGP3) :	3.05
Log Po/w (WLOGP) :	2.28
Log Po/w (MLOGP) :	1.4
Log Po/w (SILICOS-IT) :	2.67
Consensus Log Po/w :	2.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.42
Solubility :	0.0945 mg/ml ; 0.000378 mol/l
Class :	Soluble
Log S (Ali) :	-4.41
Solubility :	0.00978 mg/ml ; 0.0000391 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.65
Solubility :	0.565 mg/ml ; 0.00226 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.69

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

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