2-Amino-1-(pyridin-2-yl)ethanol dihydrochloride

Introduction

CAS No. :	90345-24-7	MDL No. :	MFCD09028160
Formula :	C7H12Cl2N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LMMBKRHVAWXTOW-UHFFFAOYSA-N
M.W :	211.09	Pubchem ID :	53407563
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	51.81
TPSA :	59.14 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) :	-7.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.7
Log Po/w (WLOGP) :	1.35
Log Po/w (MLOGP) :	-0.01
Log Po/w (SILICOS-IT) :	0.48
Consensus Log Po/w :	0.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.83
Solubility :	3.14 mg/ml ; 0.0149 mol/l
Class :	Very soluble
Log S (Ali) :	-1.52
Solubility :	6.38 mg/ml ; 0.0302 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.51
Solubility :	6.45 mg/ml ; 0.0305 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.99

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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