tert-Butyl ethyl(2-oxoethyl)carbamate

Introduction

CAS No. :	315718-06-0	MDL No. :	MFCD12913662
Formula :	C9H17NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FUPPSSYQZOOVBZ-UHFFFAOYSA-N
M.W :	187.24	Pubchem ID :	18354425
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.78
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.18
TPSA :	46.61 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) :	-6.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.01
Log Po/w (XLOGP3) :	1.01
Log Po/w (WLOGP) :	1.44
Log Po/w (MLOGP) :	0.84
Log Po/w (SILICOS-IT) :	0.65
Consensus Log Po/w :	1.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.24
Solubility :	10.7 mg/ml ; 0.0574 mol/l
Class :	Very soluble
Log S (Ali) :	-1.58
Solubility :	4.95 mg/ml ; 0.0264 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.26
Solubility :	10.2 mg/ml ; 0.0546 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.92

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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