(S)-2-Amino-3-(pyridin-3-yl)propanoic acid dihydrochloride

Introduction

CAS No. :	93960-20-4	MDL No. :	MFCD00191178
Formula :	C8H12Cl2N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XORPRVNSFLBKBG-KLXURFKVSA-N
M.W :	239.10	Pubchem ID :	70701174
Synonyms :		Chemical Name :	(S)-2-Amino-3-(pyridin-3-yl)propanoic acid dihydrochloride

Physicochemical Properties

Num. heavy atoms :	14
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 :	57.23
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) :	-8.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.88
Log Po/w (WLOGP) :	1.64
Log Po/w (MLOGP) :	-2.05
Log Po/w (SILICOS-IT) :	0.35
Consensus Log Po/w :	-0.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.89
Solubility :	31.0 mg/ml ; 0.13 mol/l
Class :	Very soluble
Log S (Ali) :	-0.24
Solubility :	138.0 mg/ml ; 0.578 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.49
Solubility :	7.83 mg/ml ; 0.0327 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.06

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

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