2-Acetyl-3-bromothiophene

Introduction

CAS No. :	42877-08-7	MDL No. :	MFCD00794287
Formula :	C6H5BrOS	Boiling Point :	-
Linear Structure Formula :	BrC4H2(COCH3)S	InChI Key :	ZUXPELAHJQSZTE-UHFFFAOYSA-N
M.W :	205.07	Pubchem ID :	2764496
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	42.21
TPSA :	45.31 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) :	-5.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.01
Log Po/w (XLOGP3) :	2.31
Log Po/w (WLOGP) :	2.71
Log Po/w (MLOGP) :	1.54
Log Po/w (SILICOS-IT) :	3.49
Consensus Log Po/w :	2.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.91
Solubility :	0.251 mg/ml ; 0.00123 mol/l
Class :	Soluble
Log S (Ali) :	-2.9
Solubility :	0.258 mg/ml ; 0.00126 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.86
Solubility :	0.283 mg/ml ; 0.00138 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.28

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H317-H319	Packing Group:	N/A
GHS Pictogram:

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