2,3-Dihydro-1H-cyclopenta[a]naphthalen-1-one

Introduction

CAS No. :	6342-87-6	MDL No. :	MFCD00466286
Formula :	C13H10O	Boiling Point :	No data available
Linear Structure Formula :	C10H6CH2CH2CO	InChI Key :	KQBXYYMELBQTFL-UHFFFAOYSA-N
M.W :	182.22	Pubchem ID :	240454
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.15
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.99
TPSA :	17.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.1
Log Po/w (XLOGP3) :	2.92
Log Po/w (WLOGP) :	2.97
Log Po/w (MLOGP) :	2.64
Log Po/w (SILICOS-IT) :	3.85
Consensus Log Po/w :	2.9

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.34
Solubility :	0.0837 mg/ml ; 0.000459 mol/l
Class :	Soluble
Log S (Ali) :	-2.94
Solubility :	0.209 mg/ml ; 0.00115 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.79
Solubility :	0.00295 mg/ml ; 0.0000162 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.44

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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