(S)-2-Amino-2-(3-(methylthio)phenyl)ethanol hydrochloride

Introduction

CAS No. :	2061996-54-9	MDL No. :	MFCD30609560
Formula :	C9H14ClNOS	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FAKQQESIYANEIA-SBSPUUFOSA-N
M.W :	219.73	Pubchem ID :	127264616
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	58.77
TPSA :	71.55 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.44
Log Po/w (WLOGP) :	1.88
Log Po/w (MLOGP) :	1.83
Log Po/w (SILICOS-IT) :	1.54
Consensus Log Po/w :	1.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.25
Solubility :	1.23 mg/ml ; 0.00558 mol/l
Class :	Soluble
Log S (Ali) :	-2.55
Solubility :	0.622 mg/ml ; 0.00283 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.41
Solubility :	0.847 mg/ml ; 0.00385 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.26

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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