3,4-Dihydronaphthalen-1(2H)-one

Introduction

CAS No. :	529-34-0	MDL No. :	MFCD00001688
Formula :	C10H10O	Boiling Point :	-
Linear Structure Formula :	C6H4(CH2)3CO	InChI Key :	XHLHPRDBBAGVEG-UHFFFAOYSA-N
M.W :	146.19	Pubchem ID :	10724
Synonyms :	3,4-Dihydro-1(2H)-naphthalenone	Chemical Name :	3,4-Dihydronaphthalen-1(2H)-one

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.3
TPSA :	17.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.89
Log Po/w (XLOGP3) :	2.02
Log Po/w (WLOGP) :	2.21
Log Po/w (MLOGP) :	2.01
Log Po/w (SILICOS-IT) :	3.06
Consensus Log Po/w :	2.24

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.42
Solubility :	0.552 mg/ml ; 0.00378 mol/l
Class :	Soluble
Log S (Ali) :	-2.01
Solubility :	1.44 mg/ml ; 0.00987 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.37
Solubility :	0.0619 mg/ml ; 0.000424 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.45

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312-P312-P330-P501	UN#:	N/A
Hazard Statements:	H302-H312	Packing Group:	N/A
GHS Pictogram:

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