4-(Prop-2-yn-1-yl)morpholine

Introduction

CAS No. :	5799-76-8	MDL No. :	MFCD00510919
Formula :	C7H11NO	Boiling Point :	No data available
Linear Structure Formula :	OC4H8NCH2C2H	InChI Key :	OKDZHAQIKCVKFE-UHFFFAOYSA-N
M.W :	125.17	Pubchem ID :	412941
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.71
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.71
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) :	-7.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.04
Log Po/w (XLOGP3) :	0.0
Log Po/w (WLOGP) :	-0.35
Log Po/w (MLOGP) :	0.42
Log Po/w (SILICOS-IT) :	1.26
Consensus Log Po/w :	0.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.55
Solubility :	35.3 mg/ml ; 0.282 mol/l
Class :	Very soluble
Log S (Ali) :	0.19
Solubility :	192.0 mg/ml ; 1.54 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.51
Solubility :	38.7 mg/ml ; 0.309 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.02

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine