5H-Cyclopenta[1,2-b:5,4-b']dipyridin-5-one

Introduction

CAS No. :	50890-67-0	MDL No. :	MFCD00046892
Formula :	C11H6N2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PFMTUGNLBQSHQC-UHFFFAOYSA-N
M.W :	182.18	Pubchem ID :	342157
Synonyms :		Chemical Name :	5H-Cyclopenta[1,2-b:5,4-b']dipyridin-5-one

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.9
TPSA :	42.85 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.27
Log Po/w (XLOGP3) :	0.99
Log Po/w (WLOGP) :	1.69
Log Po/w (MLOGP) :	0.24
Log Po/w (SILICOS-IT) :	2.58
Consensus Log Po/w :	1.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.23
Solubility :	1.08 mg/ml ; 0.00592 mol/l
Class :	Soluble
Log S (Ali) :	-1.48
Solubility :	6.06 mg/ml ; 0.0332 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-4.33
Solubility :	0.00852 mg/ml ; 0.0000468 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.12

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

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