(R)-1-tert-Butyl 2-methyl aziridine-1,2-dicarboxylate

Introduction

CAS No. :	1239355-46-4	MDL No. :	MFCD09991730
Formula :	C9H15NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OHKDZMSOHBQKDL-ZMMDDIOLSA-N
M.W :	201.22	Pubchem ID :	27282454
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 :	0.0
Molar Refractivity :	53.07
TPSA :	55.61 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) :	-6.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.48
Log Po/w (XLOGP3) :	0.84
Log Po/w (WLOGP) :	0.4
Log Po/w (MLOGP) :	0.43
Log Po/w (SILICOS-IT) :	0.16
Consensus Log Po/w :	0.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.29
Solubility :	10.4 mg/ml ; 0.0517 mol/l
Class :	Very soluble
Log S (Ali) :	-1.59
Solubility :	5.16 mg/ml ; 0.0257 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.52
Solubility :	61.0 mg/ml ; 0.303 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.82

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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