27514-08-5|N-(4-Oxocyclohexyl)acetamide

Introduction

CAS No. :	27514-08-5	MDL No. :	MFCD03703462
Formula :	C8H13NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WZEMYWNHKFIVKE-UHFFFAOYSA-N
M.W :	155.19	Pubchem ID :	538565
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	41.66
TPSA :	46.17 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.39
Log Po/w (XLOGP3) :	-0.22
Log Po/w (WLOGP) :	0.63
Log Po/w (MLOGP) :	0.17
Log Po/w (SILICOS-IT) :	1.16
Consensus Log Po/w :	0.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.53
Solubility :	45.6 mg/ml ; 0.294 mol/l
Class :	Very soluble
Log S (Ali) :	-0.29
Solubility :	79.1 mg/ml ; 0.51 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.58
Solubility :	4.1 mg/ml ; 0.0264 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.19

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

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