Dodecyl 3,4,5-trihydroxybenzoate

Introduction

CAS No. :	1166-52-5	MDL No. :	MFCD00002195
Formula :	C19H30O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RPWFJAMTCNSJKK-UHFFFAOYSA-N
M.W :	338.44	Pubchem ID :	14425
Synonyms :	Lauryl gallate;Gallic Acid dodecyl ester;Progallin LA;Nipagallin LA;NSC 133463;Gallic Acid lauryl ester	Chemical Name :	Dodecyl 3,4,5-trihydroxybenzoate

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.63
Num. rotatable bonds :	13
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	96.67
TPSA :	86.99 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.48
Log Po/w (XLOGP3) :	5.83
Log Po/w (WLOGP) :	4.88
Log Po/w (MLOGP) :	3.12
Log Po/w (SILICOS-IT) :	4.59
Consensus Log Po/w :	4.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.94
Solubility :	0.0039 mg/ml ; 0.0000115 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.43
Solubility :	0.0000126 mg/ml ; 0.0000000373 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.17
Solubility :	0.00229 mg/ml ; 0.00000676 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.89

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280	UN#:	N/A
Hazard Statements:	H317	Packing Group:	N/A
GHS Pictogram:

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