68947-43-3|1-Methylpiperidine-4-carboxylic acid

Introduction

CAS No. :	68947-43-3	MDL No. :	MFCD06659473
Formula :	C7H13NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HCKNAJXCHMACDN-UHFFFAOYSA-N
M.W :	143.18	Pubchem ID :	2736939
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.23
TPSA :	40.54 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) :	-8.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.42
Log Po/w (XLOGP3) :	-2.0
Log Po/w (WLOGP) :	0.03
Log Po/w (MLOGP) :	0.35
Log Po/w (SILICOS-IT) :	0.31
Consensus Log Po/w :	0.02

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.6
Solubility :	568.0 mg/ml ; 3.97 mol/l
Class :	Highly soluble
Log S (Ali) :	1.67
Solubility :	6740.0 mg/ml ; 47.1 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.11
Solubility :	111.0 mg/ml ; 0.776 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.1

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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