64024-63-1 4-((Trimethylsilyl)ethynyl)morpholine

Introduction

CAS No. :	64024-63-1	MDL No. :	MFCD05865184
Formula :	C9H17NOSi	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IZXPPXICNCVEFE-UHFFFAOYSA-N
M.W :	183.32	Pubchem ID :	11469470
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.78
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	57.19
TPSA :	12.47 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-5.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.68
Log Po/w (XLOGP3) :	2.44
Log Po/w (WLOGP) :	0.86
Log Po/w (MLOGP) :	1.07
Log Po/w (SILICOS-IT) :	0.28
Consensus Log Po/w :	1.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.51
Solubility :	0.562 mg/ml ; 0.00306 mol/l
Class :	Soluble
Log S (Ali) :	-2.35
Solubility :	0.828 mg/ml ; 0.00452 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.42
Solubility :	7.05 mg/ml ; 0.0385 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.23

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H319	Packing Group:	N/A
GHS Pictogram:

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