1-(3,5,5,6,8,8-Hexamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethanone

Introduction

CAS No. :	21145-77-7	MDL No. :	MFCD00437355
Formula :	C18H26O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DNRJTBAOUJJKDY-UHFFFAOYSA-N
M.W :	258.40	Pubchem ID :	89440
Synonyms :		Chemical Name :	1-(3,5,5,6,8,8-Hexamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethanone

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.61
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	82.84
TPSA :	17.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.29
Log Po/w (XLOGP3) :	5.7
Log Po/w (WLOGP) :	4.79
Log Po/w (MLOGP) :	4.1
Log Po/w (SILICOS-IT) :	5.4
Consensus Log Po/w :	4.66

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.2
Solubility :	0.00163 mg/ml ; 0.0000063 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.82
Solubility :	0.000387 mg/ml ; 0.0000015 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.92
Solubility :	0.000314 mg/ml ; 0.00000121 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.76

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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