4-(Pyrrolidin-2-ylmethyl)morpholine

Introduction

CAS No. :	215503-90-5	MDL No. :	MFCD06653314
Formula :	C9H18N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UUUSROHBEMVRKP-UHFFFAOYSA-N
M.W :	170.25	Pubchem ID :	4715221
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	55.76
TPSA :	24.5 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.27
Log Po/w (XLOGP3) :	0.01
Log Po/w (WLOGP) :	-0.69
Log Po/w (MLOGP) :	0.34
Log Po/w (SILICOS-IT) :	1.28
Consensus Log Po/w :	0.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.77
Solubility :	28.9 mg/ml ; 0.17 mol/l
Class :	Very soluble
Log S (Ali) :	-0.08
Solubility :	143.0 mg/ml ; 0.839 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.4
Solubility :	6.86 mg/ml ; 0.0403 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.17

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P270-P271-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P403+P233-P405-P501	UN#:	2735
Hazard Statements:	H302-H314-H335	Packing Group:	Ⅱ
GHS Pictogram:

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