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

Introduction

CAS No. :	164332-88-1	MDL No. :	MFCD24167474
Formula :	C9H18BrNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DMOPZPBTLCZSGL-UHFFFAOYSA-N
M.W :	268.15	Pubchem ID :	22712752
Synonyms :		Chemical Name :	tert-Butyl (2-(2-bromoethoxy)ethyl)carbamate

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	8
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	58.85
TPSA :	47.56 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) :	-6.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.88
Log Po/w (XLOGP3) :	1.54
Log Po/w (WLOGP) :	1.92
Log Po/w (MLOGP) :	1.4
Log Po/w (SILICOS-IT) :	1.56
Consensus Log Po/w :	1.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.94
Solubility :	3.05 mg/ml ; 0.0114 mol/l
Class :	Very soluble
Log S (Ali) :	-2.15
Solubility :	1.91 mg/ml ; 0.00711 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.04
Solubility :	0.242 mg/ml ; 0.000904 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.78

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

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