(S)-2-Amino-4-(methylthio)butan-1-ol

Introduction

CAS No. :	2899-37-8	MDL No. :	MFCD00004735
Formula :	C5H13NOS	Boiling Point :	-
Linear Structure Formula :	CH3SCH2CH2CH(NH2)CH2OH	InChI Key :	MIQJGZAEWQQAPN-YFKPBYRVSA-N
M.W :	135.23	Pubchem ID :	2724404
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	37.61
TPSA :	71.55 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) :	-7.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.57
Log Po/w (XLOGP3) :	-0.33
Log Po/w (WLOGP) :	0.06
Log Po/w (MLOGP) :	0.23
Log Po/w (SILICOS-IT) :	0.18
Consensus Log Po/w :	0.34

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.21
Solubility :	84.1 mg/ml ; 0.622 mol/l
Class :	Very soluble
Log S (Ali) :	-0.71
Solubility :	26.3 mg/ml ; 0.194 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.68
Solubility :	28.6 mg/ml ; 0.211 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.43

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:

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