Ethyl 4-hydroxypiperidine-1-carboxylate

Introduction

CAS No. :	65214-82-6	MDL No. :	MFCD00086880
Formula :	C8H15NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QABJNOSERNVHDY-UHFFFAOYSA-N
M.W :	173.21	Pubchem ID :	96394
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.1
TPSA :	49.77 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) :	-7.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.08
Log Po/w (XLOGP3) :	0.36
Log Po/w (WLOGP) :	0.22
Log Po/w (MLOGP) :	0.24
Log Po/w (SILICOS-IT) :	0.17
Consensus Log Po/w :	0.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.94
Solubility :	19.8 mg/ml ; 0.114 mol/l
Class :	Very soluble
Log S (Ali) :	-0.97
Solubility :	18.6 mg/ml ; 0.107 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.28
Solubility :	91.7 mg/ml ; 0.53 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.91

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

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