2-Amino-2-(4-methoxyphenyl)ethanol

Introduction

CAS No. :	138713-55-0	MDL No. :	MFCD08752776
Formula :	C9H13NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OZNSMUSCZYUFHD-UHFFFAOYSA-N
M.W :	167.21	Pubchem ID :	13617482
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) :	-7.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.76
Log Po/w (XLOGP3) :	0.1
Log Po/w (WLOGP) :	0.36
Log Po/w (MLOGP) :	0.65
Log Po/w (SILICOS-IT) :	0.98
Consensus Log Po/w :	0.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.11
Solubility :	12.9 mg/ml ; 0.0773 mol/l
Class :	Very soluble
Log S (Ali) :	-0.82
Solubility :	25.3 mg/ml ; 0.151 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 :	1.55

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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