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

Introduction

CAS No. :	165963-71-3	MDL No. :	MFCD07369162
Formula :	C11H22BrNO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WGWDCMKAMHBDPO-UHFFFAOYSA-N
M.W :	312.20	Pubchem ID :	22471886
Synonyms :		Chemical Name :	tert-Butyl (2-(2-(2-bromoethoxy)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 :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	69.54
TPSA :	56.79 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) :	-7.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.05
Log Po/w (XLOGP3) :	1.39
Log Po/w (WLOGP) :	1.94
Log Po/w (MLOGP) :	1.14
Log Po/w (SILICOS-IT) :	2.0
Consensus Log Po/w :	1.9

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.93
Solubility :	3.71 mg/ml ; 0.0119 mol/l
Class :	Very soluble
Log S (Ali) :	-2.19
Solubility :	2.03 mg/ml ; 0.00651 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.58
Solubility :	0.0827 mg/ml ; 0.000265 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.14

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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