(S)-2-Amino-3-(tert-butylthio)propanoic acid hydrochloride

Introduction

CAS No. :	200353-65-7	MDL No. :	MFCD00135154
Formula :	C7H16ClNO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MHBMYFJKEBCMDR-NUBCRITNSA-N
M.W :	213.73	Pubchem ID :	56777381
Synonyms :		Chemical Name :	(S)-2-Amino-3-(tert-butylthio)propanoic acid hydrochloride

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	54.84
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) :	-8.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.93
Log Po/w (WLOGP) :	1.73
Log Po/w (MLOGP) :	-1.14
Log Po/w (SILICOS-IT) :	0.29
Consensus Log Po/w :	-0.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.32
Solubility :	103.0 mg/ml ; 0.484 mol/l
Class :	Very soluble
Log S (Ali) :	-0.45
Solubility :	76.3 mg/ml ; 0.357 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.67
Solubility :	46.0 mg/ml ; 0.215 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.84

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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