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

Introduction

CAS No. :	1076199-21-7	MDL No. :	MFCD09840081
Formula :	C13H26BrNO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GNDQONYTPMGMTM-UHFFFAOYSA-N
M.W :	356.25	Pubchem ID :	29974540
Synonyms :		Chemical Name :	tert-Butyl (2-(2-(2-(2-bromoethoxy)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 :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	80.24
TPSA :	66.02 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) :	-7.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.04
Log Po/w (XLOGP3) :	1.25
Log Po/w (WLOGP) :	1.96
Log Po/w (MLOGP) :	0.85
Log Po/w (SILICOS-IT) :	2.44
Consensus Log Po/w :	2.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.91
Solubility :	4.36 mg/ml ; 0.0122 mol/l
Class :	Very soluble
Log S (Ali) :	-2.23
Solubility :	2.07 mg/ml ; 0.00582 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.1
Solubility :	0.0283 mg/ml ; 0.0000794 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.39

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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