2-(Pyridin-3-ylmethylene)-1H-indene-1,3(2H)-dione

Introduction

CAS No. :	31083-55-3	MDL No. :	MFCD00435709
Formula :	C15H9NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OMHZFEWYVFWVLI-UHFFFAOYSA-N
M.W :	235.24	Pubchem ID :	207893
Synonyms :	NSC600157	Chemical Name :	2-(Pyridin-3-ylmethylene)-1H-indene-1,3(2H)-dione

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	67.32
TPSA :	47.03 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.72
Log Po/w (XLOGP3) :	2.43
Log Po/w (WLOGP) :	2.44
Log Po/w (MLOGP) :	1.16
Log Po/w (SILICOS-IT) :	3.52
Consensus Log Po/w :	2.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.26
Solubility :	0.13 mg/ml ; 0.000554 mol/l
Class :	Soluble
Log S (Ali) :	-3.06
Solubility :	0.205 mg/ml ; 0.00087 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.19
Solubility :	0.00153 mg/ml ; 0.00000652 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.47

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H317	Packing Group:	N/A
GHS Pictogram:

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