2-(Piperidin-1-yl)thiazole-4-carboxylic acid

Introduction

CAS No. :	952182-68-2	MDL No. :	MFCD09027189
Formula :	C9H12N2O2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CTYVDXOBZLKERL-UHFFFAOYSA-N
M.W :	212.27	Pubchem ID :	24213893
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.56
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	58.52
TPSA :	81.67 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.84
Log Po/w (XLOGP3) :	2.11
Log Po/w (WLOGP) :	1.45
Log Po/w (MLOGP) :	0.85
Log Po/w (SILICOS-IT) :	2.07
Consensus Log Po/w :	1.66

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.62
Solubility :	0.512 mg/ml ; 0.00241 mol/l
Class :	Soluble
Log S (Ali) :	-3.46
Solubility :	0.0743 mg/ml ; 0.00035 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.4
Solubility :	8.47 mg/ml ; 0.0399 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.62

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

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