2-(((2E,6E)-3,7,11-Trimethyldodeca-2,6,10-trien-1-yl)thio)benzoic acid

Introduction

CAS No. :	162520-00-5	MDL No. :
Formula :	C22H30O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WUILNKCFCLNXOK-CFBAGHHKSA-N
M.W :	358.54	Pubchem ID :	5469318
Synonyms :	S-Farnesylthiosalicylic acid;Farnesyl Thiosalicylic Acid;FTS	Chemical Name :	2-(((2E,6E)-3,7,11-Trimethyldodeca-2,6,10-trien-1-yl)thio)benzoic acid

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.41
Num. rotatable bonds :	10
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	111.0
TPSA :	62.6 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-3.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.04
Log Po/w (XLOGP3) :	7.17
Log Po/w (WLOGP) :	6.9
Log Po/w (MLOGP) :	5.57
Log Po/w (SILICOS-IT) :	6.31
Consensus Log Po/w :	6.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.1
Solubility :	0.000286 mg/ml ; 0.000000799 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.31
Solubility :	0.00000177 mg/ml ; 0.0000000049 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.68
Solubility :	0.000751 mg/ml ; 0.00000209 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.48

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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