2-Bromo-5-methylthiophene

Introduction

CAS No. :	765-58-2	MDL No. :	MFCD00130103
Formula :	C5H5BrS	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ACDLOOGOFKSUPO-UHFFFAOYSA-N
M.W :	177.06	Pubchem ID :	69831
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.2
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	36.98
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) :	-5.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.16
Log Po/w (XLOGP3) :	3.03
Log Po/w (WLOGP) :	2.82
Log Po/w (MLOGP) :	2.36
Log Po/w (SILICOS-IT) :	3.71
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) :	-3.38
Solubility :	0.0746 mg/ml ; 0.000421 mol/l
Class :	Soluble
Log S (Ali) :	-3.29
Solubility :	0.0911 mg/ml ; 0.000515 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.9
Solubility :	0.221 mg/ml ; 0.00125 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.09

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338	UN#:
Hazard Statements:	H227-H315-H319-H335	Packing Group:
GHS Pictogram:

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