4,5,6-Trimethoxy-2,3-dihydro-1H-inden-1-one

Introduction

CAS No. :	16718-42-6	MDL No. :	MFCD00757261
Formula :	C12H14O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WAYMAQYXINVUDB-UHFFFAOYSA-N
M.W :	222.24	Pubchem ID :	19021700
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	58.96
TPSA :	44.76 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 :	No
Log Kp (skin permeation) :	-6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.32
Log Po/w (XLOGP3) :	1.58
Log Po/w (WLOGP) :	1.84
Log Po/w (MLOGP) :	0.73
Log Po/w (SILICOS-IT) :	2.75
Consensus Log Po/w :	1.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.29
Solubility :	1.13 mg/ml ; 0.0051 mol/l
Class :	Soluble
Log S (Ali) :	-2.13
Solubility :	1.64 mg/ml ; 0.0074 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.51
Solubility :	0.0692 mg/ml ; 0.000311 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.19

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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