2-(((2-((Dimethylamino)methyl)thiazol-4-yl)methyl)thio)ethanamine

Introduction

CAS No. :	78441-62-0	MDL No. :	MFCD08703310
Formula :	C9H17N3S2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FDMDNIIUCZHKFE-UHFFFAOYSA-N
M.W :	231.38	Pubchem ID :	10977318
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.67
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	64.47
TPSA :	95.69 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) :	-7.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.33
Log Po/w (XLOGP3) :	0.37
Log Po/w (WLOGP) :	1.09
Log Po/w (MLOGP) :	0.04
Log Po/w (SILICOS-IT) :	2.31
Consensus Log Po/w :	1.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.38
Solubility :	9.74 mg/ml ; 0.0421 mol/l
Class :	Very soluble
Log S (Ali) :	-1.94
Solubility :	2.63 mg/ml ; 0.0114 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.78
Solubility :	0.381 mg/ml ; 0.00165 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.12

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

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