(1S,2S)-2-((tert-Butoxycarbonyl)amino)cyclopropanecarboxylic acid

Introduction

CAS No. :	1486470-12-5	MDL No. :	MFCD09863454
Formula :	C9H15NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NOZMNADEEKQWGO-WDSKDSINSA-N
M.W :	201.22	Pubchem ID :	25324159
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.78
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	49.55
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) :	-6.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.74
Log Po/w (XLOGP3) :	1.21
Log Po/w (WLOGP) :	0.98
Log Po/w (MLOGP) :	0.43
Log Po/w (SILICOS-IT) :	-0.02
Consensus Log Po/w :	0.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.52
Solubility :	6.08 mg/ml ; 0.0302 mol/l
Class :	Very soluble
Log S (Ali) :	-2.4
Solubility :	0.81 mg/ml ; 0.00403 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.58
Solubility :	53.0 mg/ml ; 0.264 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.9

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

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