6683-46-1|1,1,4,4-Tetramethyl-1,2,3,4-tetrahydronaphthalene

Introduction

CAS No. :	6683-46-1	MDL No. :	MFCD00052728
Formula :	C14H20	Boiling Point :	-
Linear Structure Formula :	C10H8(CH3)4	InChI Key :	CCQKWSZYTOCEIB-UHFFFAOYSA-N
M.W :	188.31	Pubchem ID :	81186
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.57
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	62.87
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.9
Log Po/w (XLOGP3) :	5.05
Log Po/w (WLOGP) :	4.04
Log Po/w (MLOGP) :	5.19
Log Po/w (SILICOS-IT) :	4.38
Consensus Log Po/w :	4.31

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.51
Solubility :	0.00587 mg/ml ; 0.0000312 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.79
Solubility :	0.00304 mg/ml ; 0.0000162 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.03
Solubility :	0.00174 mg/ml ; 0.00000925 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.74

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

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine