(1R,2S)-1-((tert-Butoxycarbonyl)amino)-2-vinylcyclopropanecarboxylic acid

Introduction

CAS No. :	159622-10-3	MDL No. :	MFCD11042412
Formula :	C11H17NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RFAQWADNTLIWMG-RDDDGLTNSA-N
M.W :	227.26	Pubchem ID :	10376443
Synonyms :		Chemical Name :	(1R,2S)-1-((tert-Butoxycarbonyl)amino)-2-vinylcyclopropanecarboxylic acid

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.64
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	58.73
TPSA :	75.63 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) :	-6.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.3
Log Po/w (XLOGP3) :	1.41
Log Po/w (WLOGP) :	1.54
Log Po/w (MLOGP) :	0.93
Log Po/w (SILICOS-IT) :	0.86
Consensus Log Po/w :	1.41

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.74
Solubility :	4.12 mg/ml ; 0.0181 mol/l
Class :	Very soluble
Log S (Ali) :	-2.6
Solubility :	0.567 mg/ml ; 0.0025 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.25
Solubility :	12.9 mg/ml ; 0.0566 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.38

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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