5117-12-4 4-Acryloylmorpholine

Introduction

CAS No. :	5117-12-4	MDL No. :	MFCD00047413
Formula :	C7H11NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XLPJNCYCZORXHG-UHFFFAOYSA-N
M.W :	141.17	Pubchem ID :	98723
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.57
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.27
TPSA :	29.54 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) :	1.75
Log Po/w (XLOGP3) :	-0.06
Log Po/w (WLOGP) :	-0.35
Log Po/w (MLOGP) :	-0.16
Log Po/w (SILICOS-IT) :	0.95
Consensus Log Po/w :	0.43

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 :	40.2 mg/ml ; 0.285 mol/l
Class :	Very soluble
Log S (Ali) :	-0.11
Solubility :	110.0 mg/ml ; 0.778 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.43
Solubility :	51.8 mg/ml ; 0.367 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.72

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338	UN#:	1760
Hazard Statements:	H302-H317-H318-H373	Packing Group:	Ⅲ
GHS Pictogram:

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