495414-64-7 1-(tert-Butoxycarbonyl)-4-hydroxypiperidine-4-carboxylic acid

Introduction

CAS No. :	495414-64-7	MDL No. :	MFCD08062531
Formula :	C11H19NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BLWCMYNTGFJVOC-UHFFFAOYSA-N
M.W :	245.27	Pubchem ID :	24728864
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.82
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	64.37
TPSA :	87.07 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) :	-7.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.75
Log Po/w (XLOGP3) :	0.37
Log Po/w (WLOGP) :	0.45
Log Po/w (MLOGP) :	0.22
Log Po/w (SILICOS-IT) :	0.03
Consensus Log Po/w :	0.56

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.33
Solubility :	11.5 mg/ml ; 0.0468 mol/l
Class :	Very soluble
Log S (Ali) :	-1.76
Solubility :	4.23 mg/ml ; 0.0172 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.3
Solubility :	123.0 mg/ml ; 0.504 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.31

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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