1-(5,6,7,8-Tetrahydronaphthalen-2-yl)pentan-1-one

Introduction

CAS No. :	101498-55-9	MDL No. :	MFCD11105512
Formula :	C15H20O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MDYFZKQIFQCCHC-UHFFFAOYSA-N
M.W :	216.32	Pubchem ID :	43160273
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.53
Num. rotatable bonds :	4
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	68.49
TPSA :	17.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.01
Log Po/w (XLOGP3) :	4.31
Log Po/w (WLOGP) :	3.94
Log Po/w (MLOGP) :	3.37
Log Po/w (SILICOS-IT) :	4.75
Consensus Log Po/w :	3.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.91
Solubility :	0.0266 mg/ml ; 0.000123 mol/l
Class :	Soluble
Log S (Ali) :	-4.38
Solubility :	0.00897 mg/ml ; 0.0000415 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.06
Solubility :	0.00187 mg/ml ; 0.00000865 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.91

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

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