tert-Butyl bis(2-hydroxyethyl)carbamate

Introduction

CAS No. :	103898-11-9	MDL No. :	MFCD01862953
Formula :	C9H19NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KMUNFRBJXIEULW-UHFFFAOYSA-N
M.W :	205.25	Pubchem ID :	4360601
Synonyms :		Chemical Name :	tert-Butyl bis(2-hydroxyethyl)carbamate

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	52.31
TPSA :	70.0 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) :	-7.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.91
Log Po/w (XLOGP3) :	-0.26
Log Po/w (WLOGP) :	0.21
Log Po/w (MLOGP) :	0.12
Log Po/w (SILICOS-IT) :	-0.19
Consensus Log Po/w :	0.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.49
Solubility :	66.9 mg/ml ; 0.326 mol/l
Class :	Very soluble
Log S (Ali) :	-0.75
Solubility :	36.4 mg/ml ; 0.177 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.59
Solubility :	52.6 mg/ml ; 0.256 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.26

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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