Azocan-2-one

Introduction

CAS No. :	673-66-5	MDL No. :	MFCD00003271
Formula :	C7H13NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CJYXCQLOZNIMFP-UHFFFAOYSA-N
M.W :	127.18	Pubchem ID :	12657
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	40.57
TPSA :	29.1 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) :	-6.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.52
Log Po/w (XLOGP3) :	0.24
Log Po/w (WLOGP) :	0.69
Log Po/w (MLOGP) :	0.83
Log Po/w (SILICOS-IT) :	1.77
Consensus Log Po/w :	1.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.78
Solubility :	21.1 mg/ml ; 0.166 mol/l
Class :	Very soluble
Log S (Ali) :	-0.41
Solubility :	49.3 mg/ml ; 0.388 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.73
Solubility :	2.39 mg/ml ; 0.0188 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.07

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

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