5,5,8,8-Tetramethyl-2,3,5,6,7,8-hexahydro-1H-cyclopenta[b]naphthalen-1-one

Introduction

CAS No. :	102296-82-2	MDL No. :	MFCD30729972
Formula :	C17H22O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HHYYDVAFVOGXBT-UHFFFAOYSA-N
M.W :	242.36	Pubchem ID :	23286588
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.59
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	75.91
TPSA :	17.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.99
Log Po/w (XLOGP3) :	4.79
Log Po/w (WLOGP) :	4.16
Log Po/w (MLOGP) :	3.87
Log Po/w (SILICOS-IT) :	5.25
Consensus Log Po/w :	4.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.61
Solubility :	0.00599 mg/ml ; 0.0000247 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.88
Solubility :	0.00319 mg/ml ; 0.0000132 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.76
Solubility :	0.000424 mg/ml ; 0.00000175 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.32

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

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