Methyl 1-methylpiperidine-4-carboxylate

Introduction

CAS No. :	1690-75-1	MDL No. :	MFCD06658483
Formula :	C8H15NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KYAOKPRJTMFBTQ-UHFFFAOYSA-N
M.W :	157.21	Pubchem ID :	3616844
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.55
TPSA :	29.54 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) :	-6.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.22
Log Po/w (XLOGP3) :	0.61
Log Po/w (WLOGP) :	0.12
Log Po/w (MLOGP) :	0.69
Log Po/w (SILICOS-IT) :	0.78
Consensus Log Po/w :	0.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.07
Solubility :	13.5 mg/ml ; 0.0857 mol/l
Class :	Very soluble
Log S (Ali) :	-0.8
Solubility :	24.7 mg/ml ; 0.157 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.82
Solubility :	23.6 mg/ml ; 0.15 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.29

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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