(R)-1-Boc-piperidine-2-ethanol

Introduction

CAS No. :	250249-85-5	MDL No. :	MFCD02683201
Formula :	C12H23NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LTVQOFUGXMVESU-SNVBAGLBSA-N
M.W :	229.32	Pubchem ID :	1514244
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.92
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	67.37
TPSA :	49.77 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) :	-6.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.71
Log Po/w (XLOGP3) :	1.7
Log Po/w (WLOGP) :	1.78
Log Po/w (MLOGP) :	1.44
Log Po/w (SILICOS-IT) :	1.31
Consensus Log Po/w :	1.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.0
Solubility :	2.28 mg/ml ; 0.00994 mol/l
Class :	Soluble
Log S (Ali) :	-2.36
Solubility :	1.0 mg/ml ; 0.00436 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.52
Solubility :	6.99 mg/ml ; 0.0305 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.83

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P264-P270-P273-P301+P310+P330-P305+P351+P338-P337+P313-P391-P405-P501	UN#:	2810
Hazard Statements:	H301-H320-H400	Packing Group:	Ⅲ
GHS Pictogram:

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