1-(5-Bromothiophen-2-yl)ethanamine

Introduction

CAS No. :	129605-38-5	MDL No. :	MFCD05215403
Formula :	C6H8BrNS	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NYBMETYMNLJOEL-UHFFFAOYSA-N
M.W :	206.10	Pubchem ID :	4359396
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.33
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	44.5
TPSA :	54.26 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) :	-6.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.04
Log Po/w (XLOGP3) :	1.92
Log Po/w (WLOGP) :	2.21
Log Po/w (MLOGP) :	1.63
Log Po/w (SILICOS-IT) :	2.93
Consensus Log Po/w :	2.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.67
Solubility :	0.438 mg/ml ; 0.00213 mol/l
Class :	Soluble
Log S (Ali) :	-2.68
Solubility :	0.428 mg/ml ; 0.00207 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.6
Solubility :	0.517 mg/ml ; 0.00251 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.8

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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