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

Introduction

CAS No. :	2061996-45-8	MDL No. :	MFCD30609575
Formula :	C12H14N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ILHVCMCBBBKUNY-HNCPQSOCSA-N
M.W :	217.69	Pubchem ID :	127264656
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	57.91
TPSA :	55.48 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 :	Yes
Log Kp (skin permeation) :	-7.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.58
Log Po/w (WLOGP) :	1.15
Log Po/w (MLOGP) :	0.98
Log Po/w (SILICOS-IT) :	1.34
Consensus Log Po/w :	0.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.61
Solubility :	5.37 mg/ml ; 0.0246 mol/l
Class :	Very soluble
Log S (Ali) :	-1.32
Solubility :	10.5 mg/ml ; 0.0481 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.45
Solubility :	0.776 mg/ml ; 0.00356 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.14

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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