5H-Cyclopenta[b]pyridin-7(6H)-one

Introduction

CAS No. :	31170-78-2	MDL No. :	MFCD07778341
Formula :	C8H7NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZULJQRMXUOTWBU-UHFFFAOYSA-N
M.W :	133.15	Pubchem ID :	11040745
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) :	-6.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.12
Log Po/w (XLOGP3) :	0.93
Log Po/w (WLOGP) :	1.21
Log Po/w (MLOGP) :	0.46
Log Po/w (SILICOS-IT) :	2.3
Consensus Log Po/w :	1.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.7
Solubility :	2.68 mg/ml ; 0.0202 mol/l
Class :	Very soluble
Log S (Ali) :	-1.15
Solubility :	9.53 mg/ml ; 0.0715 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 :	1.67

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

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