2-Amino-3-(pyridin-4-yl)propanoic acid hydrochloride

Introduction

CAS No. :	1624260-21-4	MDL No. :	MFCD28125538
Formula :	C8H11ClN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DIUTWKZSBAFEEB-UHFFFAOYSA-N
M.W :	202.64	Pubchem ID :	69622837
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	50.26
TPSA :	76.21 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) :	-8.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-1.79
Log Po/w (WLOGP) :	0.84
Log Po/w (MLOGP) :	-2.36
Log Po/w (SILICOS-IT) :	0.35
Consensus Log Po/w :	-0.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.11
Solubility :	157.0 mg/ml ; 0.772 mol/l
Class :	Very soluble
Log S (Ali) :	0.71
Solubility :	1030.0 mg/ml ; 5.08 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.49
Solubility :	6.63 mg/ml ; 0.0327 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.76

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

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine