(R)-tert-Butyl 3-cyanomorpholine-4-carboxylate

Introduction

CAS No. :	1257856-32-8	MDL No. :	MFCD17010135
Formula :	C10H16N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QSBSEJKNKHZYKD-MRVPVSSYSA-N
M.W :	212.25	Pubchem ID :	44182326
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	57.43
TPSA :	62.56 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) :	-7.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.26
Log Po/w (XLOGP3) :	0.56
Log Po/w (WLOGP) :	0.77
Log Po/w (MLOGP) :	-0.07
Log Po/w (SILICOS-IT) :	0.46
Consensus Log Po/w :	0.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.31
Solubility :	10.4 mg/ml ; 0.0489 mol/l
Class :	Very soluble
Log S (Ali) :	-1.45
Solubility :	7.6 mg/ml ; 0.0358 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.83
Solubility :	31.5 mg/ml ; 0.149 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.13

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

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