tert-Butyl (2-(2-(2-(2-hydroxyethoxy)ethoxy)ethoxy)ethyl)carbamate

Introduction

CAS No. :	106984-09-2	MDL No. :	MFCD07779195
Formula :	C13H27NO6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XKKDQIAPTPFIGW-UHFFFAOYSA-N
M.W :	293.36	Pubchem ID :	10968359
Synonyms :		Chemical Name :	tert-Butyl (2-(2-(2-(2-hydroxyethoxy)ethoxy)ethoxy)ethyl)carbamate

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.92
Num. rotatable bonds :	14
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	73.54
TPSA :	86.25 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) :	-8.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.6
Log Po/w (XLOGP3) :	-0.2
Log Po/w (WLOGP) :	0.55
Log Po/w (MLOGP) :	-0.34
Log Po/w (SILICOS-IT) :	1.28
Consensus Log Po/w :	0.98

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.61
Solubility :	72.2 mg/ml ; 0.246 mol/l
Class :	Very soluble
Log S (Ali) :	-1.15
Solubility :	20.5 mg/ml ; 0.07 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.71
Solubility :	0.573 mg/ml ; 0.00195 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.24

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

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