6-Chloro-5-methoxy-2,3-dihydro-1H-inden-1-one

Introduction

CAS No. :	475654-43-4	MDL No. :	MFCD16619316
Formula :	C10H9ClO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LQTCWWPSORPTSP-UHFFFAOYSA-N
M.W :	196.63	Pubchem ID :	46835650
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.99
TPSA :	26.3 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) :	-5.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.13
Log Po/w (XLOGP3) :	2.26
Log Po/w (WLOGP) :	2.48
Log Po/w (MLOGP) :	1.91
Log Po/w (SILICOS-IT) :	3.36
Consensus Log Po/w :	2.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.76
Solubility :	0.343 mg/ml ; 0.00174 mol/l
Class :	Soluble
Log S (Ali) :	-2.45
Solubility :	0.7 mg/ml ; 0.00356 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.86
Solubility :	0.0269 mg/ml ; 0.000137 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.8

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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