tert-Butyl (2-hydroxyethyl)carbamate

Introduction

CAS No. :	26690-80-2	MDL No. :	MFCD00056657
Formula :	C7H15NO3	Boiling Point :	-
Linear Structure Formula :	HOCH2CH2NHCO2C(CH3)3	InChI Key :	GPTXCAZYUMDUMN-UHFFFAOYSA-N
M.W :	161.19	Pubchem ID :	2733206
Synonyms :		Chemical Name :	tert-Butyl (2-hydroxyethyl)carbamate

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	41.44
TPSA :	58.56 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) :	-7.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.96
Log Po/w (XLOGP3) :	0.24
Log Po/w (WLOGP) :	0.5
Log Po/w (MLOGP) :	0.3
Log Po/w (SILICOS-IT) :	-0.03
Consensus Log Po/w :	0.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.66
Solubility :	35.2 mg/ml ; 0.218 mol/l
Class :	Very soluble
Log S (Ali) :	-1.03
Solubility :	15.0 mg/ml ; 0.0933 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.05
Solubility :	14.2 mg/ml ; 0.0881 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.03

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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