6,7-Dihydrocyclopenta[b]pyridin-5-one

Introduction

CAS No. :	28566-14-5	MDL No. :	MFCD07371500
Formula :	C8H7NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LMEREVKJVWUGJI-UHFFFAOYSA-N
M.W :	133.15	Pubchem ID :	1512521
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	37.28
TPSA :	29.96 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) :	-6.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.33
Log Po/w (XLOGP3) :	0.63
Log Po/w (WLOGP) :	1.21
Log Po/w (MLOGP) :	0.46
Log Po/w (SILICOS-IT) :	2.3
Consensus Log Po/w :	1.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.51
Solubility :	4.15 mg/ml ; 0.0312 mol/l
Class :	Very soluble
Log S (Ali) :	-0.83
Solubility :	19.5 mg/ml ; 0.147 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.71
Solubility :	0.26 mg/ml ; 0.00195 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.66

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H317-H319	Packing Group:
GHS Pictogram:

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