6-Methoxy-2-phenyl-3,4-dihydronaphthalen-1(2H)-one

Introduction

CAS No. :	1769-84-2	MDL No. :	MFCD10698841
Formula :	C17H16O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XSTDIWNKASNIET-UHFFFAOYSA-N
M.W :	252.31	Pubchem ID :	10753311
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.24
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	75.27
TPSA :	26.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.65
Log Po/w (XLOGP3) :	3.69
Log Po/w (WLOGP) :	3.61
Log Po/w (MLOGP) :	2.96
Log Po/w (SILICOS-IT) :	4.19
Consensus Log Po/w :	3.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.06
Solubility :	0.0218 mg/ml ; 0.0000862 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.93
Solubility :	0.0295 mg/ml ; 0.000117 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.81
Solubility :	0.000387 mg/ml ; 0.00000153 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.74

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

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