1-Tosylpiperidine-4-carboxylic acid

Introduction

CAS No. :	147636-36-0	MDL No. :	MFCD00723645
Formula :	C13H17NO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YJRQMKSUAIKDDF-UHFFFAOYSA-N
M.W :	283.34	Pubchem ID :	737840
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.46
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	75.01
TPSA :	83.06 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) :	-7.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.72
Log Po/w (XLOGP3) :	1.45
Log Po/w (WLOGP) :	2.18
Log Po/w (MLOGP) :	1.09
Log Po/w (SILICOS-IT) :	0.79
Consensus Log Po/w :	1.45

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.55
Solubility :	0.806 mg/ml ; 0.00285 mol/l
Class :	Soluble
Log S (Ali) :	-2.8
Solubility :	0.449 mg/ml ; 0.00158 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.57
Solubility :	0.756 mg/ml ; 0.00267 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.69

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P273-P301+P312+P330-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H412	Packing Group:	N/A
GHS Pictogram:

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