5,6-Dimethoxy-2-(pyridin-4-ylmethylene)-2,3-dihydro-1H-inden-1-one

Introduction

CAS No. :	4803-74-1	MDL No. :	MFCD08458868
Formula :	C17H15NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SUVQWDLUAIFZKM-NTUHNPAUSA-N
M.W :	281.31	Pubchem ID :	11572727
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.18
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	79.88
TPSA :	48.42 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.56
Log Po/w (XLOGP3) :	2.66
Log Po/w (WLOGP) :	2.81
Log Po/w (MLOGP) :	1.42
Log Po/w (SILICOS-IT) :	3.88
Consensus Log Po/w :	2.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.48
Solubility :	0.0921 mg/ml ; 0.000328 mol/l
Class :	Soluble
Log S (Ali) :	-3.33
Solubility :	0.132 mg/ml ; 0.00047 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.54
Solubility :	0.000806 mg/ml ; 0.00000286 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.7

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

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