Methyl 3,4,5-trihydroxybenzoate

Introduction

CAS No. :	99-24-1	MDL No. :	MFCD00002194
Formula :	C8H8O5	Boiling Point :	-
Linear Structure Formula :	(HO)3C6H2COOCH3	InChI Key :	FBSFWRHWHYMIOG-UHFFFAOYSA-N
M.W :	184.15	Pubchem ID :	7428
Synonyms :	Gallincin;NSC 363001;Gallicin;Gallic acid methyl ester	Chemical Name :	Methyl 3,4,5-trihydroxybenzoate

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	43.79
TPSA :	86.99 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.96
Log Po/w (XLOGP3) :	0.86
Log Po/w (WLOGP) :	0.59
Log Po/w (MLOGP) :	0.18
Log Po/w (SILICOS-IT) :	0.28
Consensus Log Po/w :	0.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.73
Solubility :	3.41 mg/ml ; 0.0185 mol/l
Class :	Very soluble
Log S (Ali) :	-2.27
Solubility :	0.988 mg/ml ; 0.00537 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.75
Solubility :	32.8 mg/ml ; 0.178 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.5

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H317-H319-H335	Packing Group:	N/A
GHS Pictogram:

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