(1S,4R)-2-Azabicyclo[2.2.1]hept-5-en-3-one

Introduction

CAS No. :	130931-83-8	MDL No. :	MFCD00211275
Formula :	C6H7NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DDUFYKNOXPZZIW-CRCLSJGQSA-N
M.W :	109.13	Pubchem ID :	11789150
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	33.17
TPSA :	29.1 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) :	-6.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.21
Log Po/w (XLOGP3) :	0.07
Log Po/w (WLOGP) :	-0.32
Log Po/w (MLOGP) :	0.37
Log Po/w (SILICOS-IT) :	0.73
Consensus Log Po/w :	0.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.56
Solubility :	30.0 mg/ml ; 0.275 mol/l
Class :	Very soluble
Log S (Ali) :	-0.23
Solubility :	63.5 mg/ml ; 0.582 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.49
Solubility :	35.6 mg/ml ; 0.326 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.12

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

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