4-((tert-Butoxycarbonyl)amino)tetrahydro-2H-pyran-4-carboxylic acid

Introduction

CAS No. :	172843-97-9	MDL No. :	MFCD02683136
Formula :	C11H19NO5	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SPPDKPRJPFTBEV-UHFFFAOYSA-N
M.W :	245.27	Pubchem ID :	1268219
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.82
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	60.29
TPSA :	84.86 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) :	-7.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.71
Log Po/w (XLOGP3) :	0.72
Log Po/w (WLOGP) :	1.14
Log Po/w (MLOGP) :	0.22
Log Po/w (SILICOS-IT) :	0.62
Consensus Log Po/w :	0.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.48
Solubility :	8.04 mg/ml ; 0.0328 mol/l
Class :	Very soluble
Log S (Ali) :	-2.08
Solubility :	2.04 mg/ml ; 0.00831 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.33
Solubility :	11.5 mg/ml ; 0.0469 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.69

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

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