2-(((4-Methyl-1H-imidazol-5-yl)methyl)thio)ethanamine dihydrochloride

Introduction

CAS No. :	38603-72-4	MDL No. :	MFCD12031495
Formula :	C7H15Cl2N3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VFWUYASTZCOUKN-UHFFFAOYSA-N
M.W :	244.19	Pubchem ID :	3015999
Synonyms :		Chemical Name :	2-(((4-Methyl-1H-imidazol-5-yl)methyl)thio)ethanamine dihydrochloride

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.57
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	62.36
TPSA :	80.0 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 :	Yes
Log Kp (skin permeation) :	-6.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.42
Log Po/w (WLOGP) :	2.36
Log Po/w (MLOGP) :	0.44
Log Po/w (SILICOS-IT) :	1.69
Consensus Log Po/w :	1.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.27
Solubility :	1.31 mg/ml ; 0.00538 mol/l
Class :	Soluble
Log S (Ali) :	-2.7
Solubility :	0.482 mg/ml ; 0.00197 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.58
Solubility :	0.638 mg/ml ; 0.00261 mol/l
Class :	Soluble

Medicinal Chemistry

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

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

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