S-Methyl-L-cysteine

Introduction

CAS No. :	1187-84-4	MDL No. :	MFCD00002612
Formula :	C4H9NO2S	Boiling Point :	-
Linear Structure Formula :	H2NCH(COOH)CH2SCH3	InChI Key :	IDIDJDIHTAOVLG-VKHMYHEASA-N
M.W :	135.18	Pubchem ID :	24417
Synonyms :	L-S-Methylcysteine;NSC 15387;SMLC;SMC;S-Methylcysteine	Chemical Name :	S-Methyl-L-cysteine

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	33.41
TPSA :	88.62 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) :	-9.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.76
Log Po/w (XLOGP3) :	-2.72
Log Po/w (WLOGP) :	-0.24
Log Po/w (MLOGP) :	-2.61
Log Po/w (SILICOS-IT) :	-0.48
Consensus Log Po/w :	-1.06

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	1.23
Solubility :	2310.0 mg/ml ; 17.1 mol/l
Class :	Highly soluble
Log S (Ali) :	1.41
Solubility :	3480.0 mg/ml ; 25.7 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.19
Solubility :	207.0 mg/ml ; 1.53 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.24

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

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine