1-Acetylpiperidine-4-carboxylic acid

Introduction

CAS No. :	25503-90-6	MDL No. :	MFCD00023706
Formula :	C8H13NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WFCLWJHOKCQYOQ-UHFFFAOYSA-N
M.W :	171.19	Pubchem ID :	117255
Synonyms :		Chemical Name :	1-Acetylpiperidine-4-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.24
TPSA :	57.61 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) :	-7.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.27
Log Po/w (XLOGP3) :	-0.26
Log Po/w (WLOGP) :	-0.05
Log Po/w (MLOGP) :	0.13
Log Po/w (SILICOS-IT) :	0.18
Consensus Log Po/w :	0.25

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-0.61
Solubility :	42.5 mg/ml ; 0.248 mol/l
Class :	Very soluble
Log S (Ali) :	-0.49
Solubility :	55.2 mg/ml ; 0.323 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.08
Solubility :	143.0 mg/ml ; 0.834 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.16

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H317-H319-H335	Packing Group:	N/A
GHS Pictogram:

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