(1R,2S)-Ethyl 1-((tert-butoxycarbonyl)amino)-2-vinylcyclopropanecarboxylate

Introduction

CAS No. :	259217-95-3	MDL No. :	MFCD06795881
Formula :	C13H21NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MUWAMLYKLZSGPE-NOZJJQNGSA-N
M.W :	255.31	Pubchem ID :	10658673
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.69
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	67.85
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) :	-6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.82
Log Po/w (XLOGP3) :	2.1
Log Po/w (WLOGP) :	2.02
Log Po/w (MLOGP) :	1.49
Log Po/w (SILICOS-IT) :	1.82
Consensus Log Po/w :	2.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.22
Solubility :	1.55 mg/ml ; 0.00605 mol/l
Class :	Soluble
Log S (Ali) :	-3.09
Solubility :	0.209 mg/ml ; 0.000817 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.35
Solubility :	1.14 mg/ml ; 0.00446 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.71

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

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