(R)-2-Amino-3-((3-hydroxypropyl)thio)propanoic acid

Introduction

CAS No. :	13189-98-5	MDL No. :	MFCD00899873
Formula :	C6H13NO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KINWYTAUPKOPCQ-YFKPBYRVSA-N
M.W :	179.24	Pubchem ID :	134669
Synonyms :	SS320A	Chemical Name :	(R)-2-Amino-3-((3-hydroxypropyl)thio)propanoic acid

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	44.19
TPSA :	108.85 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) :	-9.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.87
Log Po/w (XLOGP3) :	-3.04
Log Po/w (WLOGP) :	-0.49
Log Po/w (MLOGP) :	-2.67
Log Po/w (SILICOS-IT) :	-0.28
Consensus Log Po/w :	-1.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	1.36
Solubility :	4110.0 mg/ml ; 22.9 mol/l
Class :	Highly soluble
Log S (Ali) :	1.32
Solubility :	3720.0 mg/ml ; 20.8 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.1
Solubility :	143.0 mg/ml ; 0.8 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.68

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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