(S)-3-(2-Thioxo-2,3-dihydro-1H-imidazol-4-yl)-2-(trimethylammonio)propanoate

Introduction

CAS No. :	497-30-3	MDL No. :	MFCD00167474
Formula :	C9H15N3O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SSISHJJTAXXQAX-ZETCQYMHSA-N
M.W :	229.30	Pubchem ID :	5351619
Synonyms :	L-(+)-Ergothioneine;2-Mercaotohistidine Betaine;L-Ergothioneine;NSC 7175	Chemical Name :	(S)-3-(2-Thioxo-2,3-dihydro-1H-imidazol-4-yl)-2-(trimethylammonio)propanoate

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.56
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	57.18
TPSA :	103.8 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) :	-7.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-2.09
Log Po/w (XLOGP3) :	-0.3
Log Po/w (WLOGP) :	-0.56
Log Po/w (MLOGP) :	-4.29
Log Po/w (SILICOS-IT) :	1.88
Consensus Log Po/w :	-1.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.06
Solubility :	20.2 mg/ml ; 0.088 mol/l
Class :	Very soluble
Log S (Ali) :	-1.42
Solubility :	8.72 mg/ml ; 0.038 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.4
Solubility :	0.917 mg/ml ; 0.004 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.8

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

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