Methyl 4-aminopiperidine-1-carboxylate

Introduction

CAS No. :	1019351-46-2	MDL No. :	MFCD11128922
Formula :	C7H14N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KFWGZKDLWYAABS-UHFFFAOYSA-N
M.W :	158.20	Pubchem ID :	28377655
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	44.84
TPSA :	55.56 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) :	-7.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.83
Log Po/w (XLOGP3) :	-0.26
Log Po/w (WLOGP) :	-0.2
Log Po/w (MLOGP) :	-0.09
Log Po/w (SILICOS-IT) :	-0.39
Consensus Log Po/w :	0.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.53
Solubility :	47.2 mg/ml ; 0.299 mol/l
Class :	Very soluble
Log S (Ali) :	-0.45
Solubility :	56.4 mg/ml ; 0.356 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.08
Solubility :	132.0 mg/ml ; 0.834 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.69

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

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