Ethyl piperidine-1-carboxylate

Introduction

CAS No. :	5325-94-0	MDL No. :	MFCD00047470
Formula :	C8H15NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YSPVHAUJXLGZHP-UHFFFAOYSA-N
M.W :	157.21	Pubchem ID :	21399
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.94
TPSA :	29.54 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.45
Log Po/w (XLOGP3) :	1.34
Log Po/w (WLOGP) :	1.25
Log Po/w (MLOGP) :	1.09
Log Po/w (SILICOS-IT) :	1.06
Consensus Log Po/w :	1.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.46
Solubility :	5.44 mg/ml ; 0.0346 mol/l
Class :	Very soluble
Log S (Ali) :	-1.56
Solubility :	4.31 mg/ml ; 0.0274 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.07
Solubility :	13.3 mg/ml ; 0.0847 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.73

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

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