Dimorpholinomethanone

Introduction

CAS No. :	38952-62-4	MDL No. :	MFCD00593814
Formula :	C9H16N2O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QONGECDDDTYBGS-UHFFFAOYSA-N
M.W :	200.23	Pubchem ID :	655428
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	57.53
TPSA :	42.01 Ų

Pharmacokinetics

GI absorption :	High
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) :	-8.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.1
Log Po/w (XLOGP3) :	-1.01
Log Po/w (WLOGP) :	-0.99
Log Po/w (MLOGP) :	-0.27
Log Po/w (SILICOS-IT) :	0.26
Consensus Log Po/w :	0.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.31
Solubility :	97.4 mg/ml ; 0.486 mol/l
Class :	Very soluble
Log S (Ali) :	0.61
Solubility :	825.0 mg/ml ; 4.12 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.21
Solubility :	125.0 mg/ml ; 0.622 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.08

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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