Methyl 3-amino-3-(pyridin-2-yl)propanoate dihydrochloride

Introduction

CAS No. :	1197231-86-9	MDL No. :	MFCD06740410
Formula :	C9H14Cl2N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JMILGFYNSSLFRJ-UHFFFAOYSA-N
M.W :	253.13	Pubchem ID :	42614494
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	61.55
TPSA :	65.21 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) :	-6.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.21
Log Po/w (WLOGP) :	1.92
Log Po/w (MLOGP) :	0.45
Log Po/w (SILICOS-IT) :	0.84
Consensus Log Po/w :	0.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.2
Solubility :	1.58 mg/ml ; 0.00626 mol/l
Class :	Soluble
Log S (Ali) :	-2.18
Solubility :	1.69 mg/ml ; 0.00666 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.19
Solubility :	1.62 mg/ml ; 0.0064 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.23

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

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