1,1,4,4,6-Pentamethyl-7-(1-(p-tolyl)vinyl)-1,2,3,4-tetrahydronaphthalene

Introduction

CAS No. :	1688656-72-5	MDL No. :	MFCD28369474
Formula :	C24H30	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IYCWQAAHRXLROL-UHFFFAOYSA-N
M.W :	318.50	Pubchem ID :	20707142
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.42
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	107.38
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-2.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.35
Log Po/w (XLOGP3) :	8.44
Log Po/w (WLOGP) :	6.71
Log Po/w (MLOGP) :	7.17
Log Po/w (SILICOS-IT) :	7.69
Consensus Log Po/w :	6.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.37
Solubility :	0.0000136 mg/ml ; 0.0000000427 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.31
Solubility :	0.00000156 mg/ml ; 0.0000000049 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.75
Solubility :	0.000000566 mg/ml ; 0.0000000018 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.18

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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