Di-tert-butyl 2,2'-azanediyldiacetate

Introduction

CAS No. :	85916-13-8	MDL No. :	MFCD01863672
Formula :	C12H23NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SMXMBXPLRFTROI-UHFFFAOYSA-N
M.W :	245.32	Pubchem ID :	4393691
Synonyms :		Chemical Name :	Di-tert-butyl 2,2'-azanediyldiacetate

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	65.25
TPSA :	64.63 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) :	-6.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.1
Log Po/w (XLOGP3) :	1.61
Log Po/w (WLOGP) :	1.26
Log Po/w (MLOGP) :	1.3
Log Po/w (SILICOS-IT) :	1.49
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) :	-1.85
Solubility :	3.49 mg/ml ; 0.0142 mol/l
Class :	Very soluble
Log S (Ali) :	-2.58
Solubility :	0.647 mg/ml ; 0.00264 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.55
Solubility :	0.696 mg/ml ; 0.00284 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.1

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H312-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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