6-Chloro-7-methoxy-3,4-dihydronaphthalen-1(2H)-one

Introduction

CAS No. :	169300-49-6	MDL No. :	MFCD18648289
Formula :	C11H11ClO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WEAXBHNVZJSHOY-UHFFFAOYSA-N
M.W :	210.66	Pubchem ID :	10420663
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	55.8
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) :	-5.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.37
Log Po/w (XLOGP3) :	2.62
Log Po/w (WLOGP) :	2.87
Log Po/w (MLOGP) :	2.19
Log Po/w (SILICOS-IT) :	3.61
Consensus Log Po/w :	2.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.05
Solubility :	0.189 mg/ml ; 0.000896 mol/l
Class :	Soluble
Log S (Ali) :	-2.82
Solubility :	0.317 mg/ml ; 0.00151 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.14
Solubility :	0.0151 mg/ml ; 0.0000716 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.96

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

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