2-(Piperidin-3-yl)acetic acid hydrochloride

Introduction

CAS No. :	71985-81-4	MDL No. :	MFCD02181158
Formula :	C7H14ClNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IMUCGEDHTPKPBM-UHFFFAOYSA-N
M.W :	179.64	Pubchem ID :	12514713
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	49.1
TPSA :	49.33 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) :	-8.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-1.44
Log Po/w (WLOGP) :	0.88
Log Po/w (MLOGP) :	0.69
Log Po/w (SILICOS-IT) :	0.75
Consensus Log Po/w :	0.18

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.09
Solubility :	219.0 mg/ml ; 1.22 mol/l
Class :	Highly soluble
Log S (Ali) :	0.91
Solubility :	1450.0 mg/ml ; 8.08 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.84
Solubility :	25.8 mg/ml ; 0.144 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.87

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