Ethyl 5-bromothiophene-3-carboxylate

Introduction

CAS No. :	170355-38-1	MDL No. :	MFCD14155650
Formula :	C7H7BrO2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LUYMKCLOYODOEI-UHFFFAOYSA-N
M.W :	235.10	Pubchem ID :	15293216
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.29
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	48.11
TPSA :	54.54 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.56
Log Po/w (XLOGP3) :	2.85
Log Po/w (WLOGP) :	2.69
Log Po/w (MLOGP) :	2.01
Log Po/w (SILICOS-IT) :	3.36
Consensus Log Po/w :	2.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.23
Solubility :	0.138 mg/ml ; 0.000587 mol/l
Class :	Soluble
Log S (Ali) :	-3.65
Solubility :	0.0522 mg/ml ; 0.000222 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.01
Solubility :	0.231 mg/ml ; 0.000984 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.68

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:
GHS Pictogram:

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