(S)-2-Amino-2-(3-ethoxy-4-methoxyphenyl)ethanol

Introduction

CAS No. :	1213876-98-2	MDL No. :	MFCD09253802
Formula :	C11H17NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HAYDEVYSDHZRMI-SECBINFHSA-N
M.W :	211.26	Pubchem ID :	66514561
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	57.88
TPSA :	64.71 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) :	-7.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.09
Log Po/w (XLOGP3) :	0.44
Log Po/w (WLOGP) :	0.76
Log Po/w (MLOGP) :	0.66
Log Po/w (SILICOS-IT) :	1.4
Consensus Log Po/w :	1.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.39
Solubility :	8.55 mg/ml ; 0.0405 mol/l
Class :	Very soluble
Log S (Ali) :	-1.37
Solubility :	9.08 mg/ml ; 0.043 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.58
Solubility :	0.551 mg/ml ; 0.00261 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.27

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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