2-(Thiazol-5-yl)ethanamine dihydrochloride

Introduction

CAS No. :	7730-82-7	MDL No. :	MFCD27920700
Formula :	C5H10Cl2N2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PAQFOWXMEIIZGE-UHFFFAOYSA-N
M.W :	201.12	Pubchem ID :	73554280
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.4
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.52
TPSA :	67.15 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) :	-6.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.91
Log Po/w (WLOGP) :	2.25
Log Po/w (MLOGP) :	0.26
Log Po/w (SILICOS-IT) :	1.98
Consensus Log Po/w :	1.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.53
Solubility :	0.596 mg/ml ; 0.00296 mol/l
Class :	Soluble
Log S (Ali) :	-2.94
Solubility :	0.229 mg/ml ; 0.00114 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.71
Solubility :	3.97 mg/ml ; 0.0197 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.29

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

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