(S)-2-Amino-2-(2-methoxypyridin-4-yl)ethanol dihydrochloride

Introduction

CAS No. :	1640848-91-4	MDL No. :	MFCD30609565
Formula :	C8H14Cl2N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KZPYABFLAGAYEU-XCUBXKJBSA-N
M.W :	241.12	Pubchem ID :	127264638
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.38
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	58.3
TPSA :	68.37 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) :	-7.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.97
Log Po/w (WLOGP) :	1.36
Log Po/w (MLOGP) :	0.11
Log Po/w (SILICOS-IT) :	0.48
Consensus Log Po/w :	0.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.07
Solubility :	2.08 mg/ml ; 0.00861 mol/l
Class :	Soluble
Log S (Ali) :	-1.99
Solubility :	2.45 mg/ml ; 0.0101 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.67
Solubility :	5.21 mg/ml ; 0.0216 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.39

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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