139025-93-7 4-Morpholinocyclohexanone

Introduction

CAS No. :	139025-93-7	MDL No. :	MFCD17013167
Formula :	C10H17NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XQSZENOTKVEPEU-UHFFFAOYSA-N
M.W :	183.25	Pubchem ID :	56763830
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.9
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.05
TPSA :	29.54 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) :	-7.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.05
Log Po/w (XLOGP3) :	0.12
Log Po/w (WLOGP) :	0.45
Log Po/w (MLOGP) :	0.5
Log Po/w (SILICOS-IT) :	1.76
Consensus Log Po/w :	0.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.99
Solubility :	18.9 mg/ml ; 0.103 mol/l
Class :	Very soluble
Log S (Ali) :	-0.3
Solubility :	92.7 mg/ml ; 0.506 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.39
Solubility :	7.45 mg/ml ; 0.0406 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.7

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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