(R)-3-(Allylthio)-2-aminopropanoic acid

Introduction

CAS No. :	21593-77-1	MDL No. :	MFCD00151975
Formula :	C6H11NO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZFAHNWWNDFHPOH-YFKPBYRVSA-N
M.W :	161.22	Pubchem ID :	9793905
Synonyms :	L-Deoxyalliin;S-Allylcysteine;NSC 96449	Chemical Name :	(R)-3-(Allylthio)-2-aminopropanoic acid

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	42.55
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) :	-8.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.22
Log Po/w (XLOGP3) :	-2.07
Log Po/w (WLOGP) :	0.32
Log Po/w (MLOGP) :	-1.93
Log Po/w (SILICOS-IT) :	0.22
Consensus Log Po/w :	-0.45

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.79
Solubility :	1000.0 mg/ml ; 6.23 mol/l
Class :	Highly soluble
Log S (Ali) :	0.74
Solubility :	877.0 mg/ml ; 5.44 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.3
Solubility :	81.0 mg/ml ; 0.502 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280	UN#:	N/A
Hazard Statements:	H317	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