tert-Butyl 3-(cyanomethyl)azetidine-1-carboxylate

Introduction

CAS No. :	142253-58-5	MDL No. :	MFCD11035913
Formula :	C10H16N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QRZNHJHKTCPFAO-UHFFFAOYSA-N
M.W :	196.25	Pubchem ID :	53234188
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.34
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) :	-6.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.32
Log Po/w (XLOGP3) :	0.83
Log Po/w (WLOGP) :	1.39
Log Po/w (MLOGP) :	0.76
Log Po/w (SILICOS-IT) :	0.86
Consensus Log Po/w :	1.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.32
Solubility :	9.49 mg/ml ; 0.0483 mol/l
Class :	Very soluble
Log S (Ali) :	-1.53
Solubility :	5.76 mg/ml ; 0.0293 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.21
Solubility :	12.1 mg/ml ; 0.0615 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.1

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

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