6683-48-3|1,1,4,4,6-Pentamethyl-1,2,3,4-tetrahydronaphthalene

Introduction

CAS No. :	6683-48-3	MDL No. :	MFCD00833394
Formula :	C15H22	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	AISXBZVAYNUAKB-UHFFFAOYSA-N
M.W :	202.34	Pubchem ID :	81187
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.6
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	67.83
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.13
Log Po/w (XLOGP3) :	5.41
Log Po/w (WLOGP) :	4.34
Log Po/w (MLOGP) :	5.45
Log Po/w (SILICOS-IT) :	4.87
Consensus Log Po/w :	4.64

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.8
Solubility :	0.00322 mg/ml ; 0.0000159 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.17
Solubility :	0.00138 mg/ml ; 0.00000684 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.42
Solubility :	0.00076 mg/ml ; 0.00000376 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.84

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H312-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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