Ethyl L-methionate hydrochloride

Introduction

CAS No. :	2899-36-7	MDL No. :	MFCD00012508
Formula :	C7H16ClNO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KPWCQEUBJAIORR-RGMNGODLSA-N
M.W :	213.73	Pubchem ID :	3083785
Synonyms :	Ethyl L-methioninate hydrochloride	Chemical Name :	Ethyl L-methionate hydrochloride

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	54.31
TPSA :	77.62 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) :	-6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.42
Log Po/w (WLOGP) :	1.43
Log Po/w (MLOGP) :	1.08
Log Po/w (SILICOS-IT) :	0.77
Consensus Log Po/w :	0.94

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.66
Solubility :	4.64 mg/ml ; 0.0217 mol/l
Class :	Very soluble
Log S (Ali) :	-2.65
Solubility :	0.473 mg/ml ; 0.00221 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.36
Solubility :	9.42 mg/ml ; 0.0441 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.79

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

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