N-Boc-4-Piperidineethanol

Introduction

CAS No. :	89151-44-0	MDL No. :	MFCD03427086
Formula :	C12H23NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YBNJZIDYXCGAPX-UHFFFAOYSA-N
M.W :	229.32	Pubchem ID :	854140
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) :	-6.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.84
Log Po/w (XLOGP3) :	1.53
Log Po/w (WLOGP) :	1.64
Log Po/w (MLOGP) :	1.44
Log Po/w (SILICOS-IT) :	1.31
Consensus Log Po/w :	1.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.9
Solubility :	2.92 mg/ml ; 0.0127 mol/l
Class :	Very soluble
Log S (Ali) :	-2.18
Solubility :	1.5 mg/ml ; 0.00655 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 :	2.18

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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