1-(2-Thiazolyl)ethylamine

Introduction

CAS No. :	432047-36-4	MDL No. :	MFCD02854206
Formula :	C5H8N2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DUOLTCNKKZZNIC-UHFFFAOYSA-N
M.W :	128.20	Pubchem ID :	19896985
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.4
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	34.59
TPSA :	67.15 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.53
Log Po/w (XLOGP3) :	0.25
Log Po/w (WLOGP) :	0.84
Log Po/w (MLOGP) :	-0.47
Log Po/w (SILICOS-IT) :	1.81
Consensus Log Po/w :	0.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.19
Solubility :	8.3 mg/ml ; 0.0647 mol/l
Class :	Very soluble
Log S (Ali) :	-1.22
Solubility :	7.71 mg/ml ; 0.0601 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.33
Solubility :	5.98 mg/ml ; 0.0467 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.75

Signal Word:	Danger	Class:	8
Precautionary Statements:	P210-P260-P264-P270-P271-P280-P301+P330+P331-P302+P352-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P370+P378-P403+P233-P403+P235-P405-P501	UN#:	2735
Hazard Statements:	H302-H312-H332-H335-H314-H227	Packing Group:	Ⅱ
GHS Pictogram:

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