29520-88-5 Azepane-2,4-dione

Introduction

CAS No. :	29520-88-5	MDL No. :	MFCD19217055
Formula :	C6H9NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IRSLHFZTRANCOL-UHFFFAOYSA-N
M.W :	127.14	Pubchem ID :	20204020
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	35.96
TPSA :	46.17 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
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) :	0.87
Log Po/w (XLOGP3) :	-0.45
Log Po/w (WLOGP) :	-0.53
Log Po/w (MLOGP) :	-0.51
Log Po/w (SILICOS-IT) :	1.18
Consensus Log Po/w :	0.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.34
Solubility :	57.5 mg/ml ; 0.452 mol/l
Class :	Very soluble
Log S (Ali) :	-0.05
Solubility :	112.0 mg/ml ; 0.883 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.34
Solubility :	5.87 mg/ml ; 0.0461 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.18

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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