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

Introduction

CAS No. :	153086-78-3	MDL No. :	MFCD03788155
Formula :	C11H24N2O4	Boiling Point :	-
Linear Structure Formula :	NH2CH2CH2OCH2CH2OCH2CH2NHCO2C4H9	InChI Key :	OCUICOFGFQENAS-UHFFFAOYSA-N
M.W :	248.32	Pubchem ID :	9881394
Synonyms :		Chemical Name :	tert-Butyl (2-(2-(2-aminoethoxy)ethoxy)ethyl)carbamate

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.91
Num. rotatable bonds :	11
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	64.38
TPSA :	82.81 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) :	-8.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.67
Log Po/w (XLOGP3) :	-0.31
Log Po/w (WLOGP) :	0.5
Log Po/w (MLOGP) :	-0.1
Log Po/w (SILICOS-IT) :	0.61
Consensus Log Po/w :	0.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.46
Solubility :	86.4 mg/ml ; 0.348 mol/l
Class :	Very soluble
Log S (Ali) :	-0.97
Solubility :	26.7 mg/ml ; 0.108 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.39
Solubility :	1.02 mg/ml ; 0.00409 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.02

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

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