3-Bromo-2-methylbenzo[b]thiophene

Introduction

CAS No. :	10243-15-9	MDL No. :	MFCD01830303
Formula :	C9H7BrS	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WFTBGTKQMKDPOQ-UHFFFAOYSA-N
M.W :	227.12	Pubchem ID :	821864
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.11
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.49
TPSA :	28.24 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.58
Log Po/w (XLOGP3) :	4.03
Log Po/w (WLOGP) :	3.97
Log Po/w (MLOGP) :	3.68
Log Po/w (SILICOS-IT) :	4.79
Consensus Log Po/w :	3.81

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.39
Solubility :	0.0092 mg/ml ; 0.0000405 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.33
Solubility :	0.0107 mg/ml ; 0.0000472 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.59
Solubility :	0.00585 mg/ml ; 0.0000258 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.11

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

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