2-Bromo-5-ethynylthiophene

Introduction

CAS No. :	105995-73-1	MDL No. :	MFCD08703509
Formula :	C6H3BrS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UYVDCGFLVLPESJ-UHFFFAOYSA-N
M.W :	187.06	Pubchem ID :	12187525
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.95
TPSA :	28.24 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) :	-5.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.19
Log Po/w (XLOGP3) :	2.91
Log Po/w (WLOGP) :	2.57
Log Po/w (MLOGP) :	2.61
Log Po/w (SILICOS-IT) :	3.79
Consensus Log Po/w :	2.81

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.3
Solubility :	0.0947 mg/ml ; 0.000506 mol/l
Class :	Soluble
Log S (Ali) :	-3.16
Solubility :	0.128 mg/ml ; 0.000686 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.6
Solubility :	0.467 mg/ml ; 0.00249 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.6

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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