3-([2,2'-Bipyridin]-5-yl)-2-aminopropanoic acid hydrochloride

Introduction

CAS No. :	2044702-29-4	MDL No. :	MFCD30543760
Formula :	C13H14ClN3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YGFVUABWQMQJDI-UHFFFAOYSA-N
M.W :	279.72	Pubchem ID :	127264605
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.15
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	73.49
TPSA :	89.1 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) :	-8.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-1.05
Log Po/w (WLOGP) :	1.9
Log Po/w (MLOGP) :	-2.02
Log Po/w (SILICOS-IT) :	1.5
Consensus Log Po/w :	0.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.12
Solubility :	21.4 mg/ml ; 0.0765 mol/l
Class :	Very soluble
Log S (Ali) :	-0.33
Solubility :	130.0 mg/ml ; 0.465 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.64
Solubility :	0.0635 mg/ml ; 0.000227 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.68

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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