942190-60-5 tert-Butyl 3-cyano-3-((trimethylsilyl)oxy)pyrrolidine-1-carboxylate

Introduction

CAS No. :	942190-60-5	MDL No. :	MFCD24466109
Formula :	C13H24N2O3Si	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PVWFGQURJWJHJF-UHFFFAOYSA-N
M.W :	284.43	Pubchem ID :	68215451
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.85
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	79.75
TPSA :	62.56 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) :	-6.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.47
Log Po/w (XLOGP3) :	2.16
Log Po/w (WLOGP) :	2.36
Log Po/w (MLOGP) :	0.77
Log Po/w (SILICOS-IT) :	0.19
Consensus Log Po/w :	1.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.63
Solubility :	0.66 mg/ml ; 0.00232 mol/l
Class :	Soluble
Log S (Ali) :	-3.11
Solubility :	0.223 mg/ml ; 0.000783 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.3
Solubility :	1.42 mg/ml ; 0.00499 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	4.07

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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