tert-Butyl 3-cyanoazetidine-1-carboxylate

Introduction

CAS No. :	142253-54-1	MDL No. :	MFCD06796640
Formula :	C9H14N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WEFREESWPHICPL-UHFFFAOYSA-N
M.W :	182.22	Pubchem ID :	10631283
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.78
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.53
TPSA :	53.33 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) :	-6.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.1
Log Po/w (XLOGP3) :	0.61
Log Po/w (WLOGP) :	1.0
Log Po/w (MLOGP) :	0.45
Log Po/w (SILICOS-IT) :	0.48
Consensus Log Po/w :	0.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.16
Solubility :	12.7 mg/ml ; 0.0698 mol/l
Class :	Very soluble
Log S (Ali) :	-1.3
Solubility :	9.05 mg/ml ; 0.0496 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.8
Solubility :	28.8 mg/ml ; 0.158 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.22

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

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