(S)-Piperidine-2-carboxylic acid

Introduction

CAS No. :	3105-95-1	MDL No. :	MFCD00005981
Formula :	C6H11NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HXEACLLIILLPRG-YFKPBYRVSA-N
M.W :	129.16	Pubchem ID :	439227
Synonyms :	H-HoPro-OH	Chemical Name :	(S)-Piperidine-2-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	37.33
TPSA :	49.33 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) :	-8.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.16
Log Po/w (XLOGP3) :	-2.31
Log Po/w (WLOGP) :	-0.17
Log Po/w (MLOGP) :	-2.21
Log Po/w (SILICOS-IT) :	0.46
Consensus Log Po/w :	-0.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.88
Solubility :	981.0 mg/ml ; 7.59 mol/l
Class :	Highly soluble
Log S (Ali) :	1.81
Solubility :	8340.0 mg/ml ; 64.6 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.42
Solubility :	48.5 mg/ml ; 0.376 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.69

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:

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