(S)-3-Amino-5-(methylthio)pentanoic acid

Introduction

CAS No. :	1217975-36-4	MDL No. :	MFCD28387584
Formula :	C6H13NO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QWVNCDVONVDGDV-RXMQYKEDSA-N
M.W :	163.24	Pubchem ID :	2761533
Synonyms :		Chemical Name :	(S)-3-Amino-5-(methylthio)pentanoic acid

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	43.03
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) :	-9.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.14
Log Po/w (XLOGP3) :	-2.42
Log Po/w (WLOGP) :	0.54
Log Po/w (MLOGP) :	0.39
Log Po/w (SILICOS-IT) :	0.23
Consensus Log Po/w :	-0.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	1.0
Solubility :	1640.0 mg/ml ; 10.1 mol/l
Class :	Highly soluble
Log S (Ali) :	1.1
Solubility :	2050.0 mg/ml ; 12.6 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.65
Solubility :	36.9 mg/ml ; 0.226 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.45

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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