2-(Piperidin-1-yl)acetic acid hydrate

Introduction

CAS No. :	478920-83-1	MDL No. :	MFCD07781088
Formula :	C7H15NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PZUMIQBMSVIMDN-UHFFFAOYSA-N
M.W :	161.20	Pubchem ID :	45595829
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	45.28
TPSA :	49.77 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) :	-9.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.47
Log Po/w (XLOGP3) :	-2.92
Log Po/w (WLOGP) :	0.11
Log Po/w (MLOGP) :	-0.5
Log Po/w (SILICOS-IT) :	0.59
Consensus Log Po/w :	-0.25

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	1.13
Solubility :	2190.0 mg/ml ; 13.6 mol/l
Class :	Highly soluble
Log S (Ali) :	2.43
Solubility :	43800.0 mg/ml ; 271.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.36
Solubility :	70.5 mg/ml ; 0.438 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.23

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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