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

Introduction

CAS No. :	139115-91-6	MDL No. :	MFCD04038542
Formula :	C9H19NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KSFVNEXYCULLEJ-UHFFFAOYSA-N
M.W :	205.25	Pubchem ID :	5220470
Synonyms :		Chemical Name :	tert-Butyl (2-(2-hydroxyethoxy)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 :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	52.14
TPSA :	67.79 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) :	-7.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.47
Log Po/w (XLOGP3) :	0.1
Log Po/w (WLOGP) :	0.52
Log Po/w (MLOGP) :	0.12
Log Po/w (SILICOS-IT) :	0.41
Consensus Log Po/w :	0.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.65
Solubility :	46.2 mg/ml ; 0.225 mol/l
Class :	Very soluble
Log S (Ali) :	-1.08
Solubility :	17.1 mg/ml ; 0.0835 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.62
Solubility :	4.9 mg/ml ; 0.0239 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.65

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P264-P270-P280-P301+P310+P330-P302+P352-P305+P351+P338-P332+P313-P337+P313-P405-P501	UN#:	2810
Hazard Statements:	H315-H319-H301	Packing Group:	Ⅲ
GHS Pictogram:

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