1-Acetylazepan-2-one

Introduction

CAS No. :	1888-91-1	MDL No. :	MFCD00003262
Formula :	C8H13NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QISSLHPKTCLLDL-UHFFFAOYSA-N
M.W :	155.19	Pubchem ID :	15904
Synonyms :		Chemical Name :	1-Acetylazepan-2-one

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.67
TPSA :	37.38 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) :	-6.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.78
Log Po/w (XLOGP3) :	0.66
Log Po/w (WLOGP) :	0.55
Log Po/w (MLOGP) :	0.99
Log Po/w (SILICOS-IT) :	1.16
Consensus Log Po/w :	1.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.15
Solubility :	10.9 mg/ml ; 0.0705 mol/l
Class :	Very soluble
Log S (Ali) :	-1.02
Solubility :	14.8 mg/ml ; 0.0953 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.09
Solubility :	12.5 mg/ml ; 0.0807 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.2

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P280-P301+P312-P305+P351+P338-P337+P313	UN#:	N/A
Hazard Statements:	H302-H319	Packing Group:	N/A
GHS Pictogram:

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