711017-85-5 (S)-2-((tert-Butoxycarbonyl)amino)-2-(tetrahydro-2H-pyran-4-yl)acetic acid

Introduction

CAS No. :	711017-85-5	MDL No. :	MFCD08272907
Formula :	C12H21NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MAJWUTNRLZHCBX-VIFPVBQESA-N
M.W :	259.30	Pubchem ID :	25260122
Synonyms :		Chemical Name :	(S)-2-((tert-Butoxycarbonyl)amino)-2-(tetrahydro-2H-pyran-4-yl)acetic acid

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	65.05
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) :	-7.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.27
Log Po/w (XLOGP3) :	1.16
Log Po/w (WLOGP) :	1.39
Log Po/w (MLOGP) :	0.5
Log Po/w (SILICOS-IT) :	0.72
Consensus Log Po/w :	1.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.78
Solubility :	4.28 mg/ml ; 0.0165 mol/l
Class :	Very soluble
Log S (Ali) :	-2.54
Solubility :	0.753 mg/ml ; 0.0029 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.16
Solubility :	18.1 mg/ml ; 0.07 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.14

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

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