(S)-2-Amino-2-(3-methoxyphenyl)ethanol

Introduction

CAS No. :	1213016-49-9	MDL No. :	MFCD09253686
Formula :	C9H13NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HAHLSZOSVFWLMM-SECBINFHSA-N
M.W :	167.21	Pubchem ID :	55278900
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	46.58
TPSA :	55.48 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) :	-6.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.84
Log Po/w (XLOGP3) :	0.5
Log Po/w (WLOGP) :	0.36
Log Po/w (MLOGP) :	0.65
Log Po/w (SILICOS-IT) :	0.98
Consensus Log Po/w :	0.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.36
Solubility :	7.24 mg/ml ; 0.0433 mol/l
Class :	Very soluble
Log S (Ali) :	-1.24
Solubility :	9.73 mg/ml ; 0.0582 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.04
Solubility :	1.54 mg/ml ; 0.00918 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.74

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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