2-(Thiophen-2-yl)ethanamine

Introduction

CAS No. :	30433-91-1	MDL No. :	MFCD00051495
Formula :	C6H9NS	Boiling Point :	No data available
Linear Structure Formula :	H2NC2H4C4H3S	InChI Key :	HVLUYXIJZLDNIS-UHFFFAOYSA-N
M.W :	127.21	Pubchem ID :	116521
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	36.8
TPSA :	54.26 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.75
Log Po/w (XLOGP3) :	1.01
Log Po/w (WLOGP) :	1.25
Log Po/w (MLOGP) :	0.84
Log Po/w (SILICOS-IT) :	2.44
Consensus Log Po/w :	1.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.6
Solubility :	3.23 mg/ml ; 0.0254 mol/l
Class :	Very soluble
Log S (Ali) :	-1.74
Solubility :	2.32 mg/ml ; 0.0183 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.08
Solubility :	1.07 mg/ml ; 0.00839 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.8

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P210-P264-P280-P370+P378-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P403+P235-P405	UN#:	2735
Hazard Statements:	H314-H227	Packing Group:	Ⅲ
GHS Pictogram:

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