tert-Butyl aziridine-1-carboxylate

Introduction

CAS No. :	97308-23-1	MDL No. :	MFCD16036961
Formula :	C7H13NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VBYPJHLRWKGNAI-UHFFFAOYSA-N
M.W :	143.18	Pubchem ID :	15933185
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	42.17
TPSA :	29.31 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) :	-6.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.34
Log Po/w (XLOGP3) :	0.89
Log Po/w (WLOGP) :	0.86
Log Po/w (MLOGP) :	0.76
Log Po/w (SILICOS-IT) :	0.52
Consensus Log Po/w :	1.07

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.09
Solubility :	11.6 mg/ml ; 0.0812 mol/l
Class :	Very soluble
Log S (Ali) :	-1.09
Solubility :	11.6 mg/ml ; 0.0812 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.64
Solubility :	32.7 mg/ml ; 0.228 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.75

Signal Word:	Danger	Class:	3
Precautionary Statements:	P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P403+P235	UN#:	1993
Hazard Statements:	H315-H319-H225	Packing Group:	Ⅱ
GHS Pictogram:

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