2-(5-Bromobenzo[b]thiophen-3-yl)ethanamine hydrochloride

Introduction

CAS No. :	22964-00-7	MDL No. :	MFCD01663505
Formula :	C10H11BrClNS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OEAWWTFUTOCGLS-UHFFFAOYSA-N
M.W :	292.62	Pubchem ID :	89947
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.2
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	68.97
TPSA :	54.26 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.75
Log Po/w (WLOGP) :	3.97
Log Po/w (MLOGP) :	3.17
Log Po/w (SILICOS-IT) :	4.22
Consensus Log Po/w :	3.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.36
Solubility :	0.0128 mg/ml ; 0.0000436 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.58
Solubility :	0.00766 mg/ml ; 0.0000262 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.65
Solubility :	0.00657 mg/ml ; 0.0000224 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.21

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

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