4-(1-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)vinyl)benzoic acid

Introduction

CAS No. :	153559-49-0	MDL No. :
Formula :	C24H28O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NAVMQTYZDKMPEU-UHFFFAOYSA-N
M.W :	348.48	Pubchem ID :	82146
Synonyms :	LGD1069;LG 100069;US brand name: Targretin.;3-methyl TTNEB. Bexarotene;Ro 26-445;SR 11247;Ro 26-4455	Chemical Name :	4-(1-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)vinyl)benzoic acid

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.38
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	109.37
TPSA :	37.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.8
Log Po/w (XLOGP3) :	7.6
Log Po/w (WLOGP) :	6.1
Log Po/w (MLOGP) :	5.26
Log Po/w (SILICOS-IT) :	6.62
Consensus Log Po/w :	5.88

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-6.93
Solubility :	0.0000407 mg/ml ; 0.000000117 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.22
Solubility :	0.00000209 mg/ml ; 0.000000006 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.72
Solubility :	0.00000667 mg/ml ; 0.0000000191 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.12

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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