Ethyl 1-((tert-butoxycarbonyl)amino)cyclopropanecarboxylate

Introduction

CAS No. :	107259-05-2	MDL No. :	MFCD11845623
Formula :	C11H19NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VBXFYABGAOGXRS-UHFFFAOYSA-N
M.W :	229.27	Pubchem ID :	10242916
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.82
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	58.71
TPSA :	64.63 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) :	-6.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.69
Log Po/w (XLOGP3) :	1.56
Log Po/w (WLOGP) :	1.54
Log Po/w (MLOGP) :	1.03
Log Po/w (SILICOS-IT) :	1.3
Consensus Log Po/w :	1.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.78
Solubility :	3.78 mg/ml ; 0.0165 mol/l
Class :	Very soluble
Log S (Ali) :	-2.53
Solubility :	0.681 mg/ml ; 0.00297 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.14
Solubility :	1.66 mg/ml ; 0.00726 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.53

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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