Propyl 3,4,5-trihydroxybenzoate

Introduction

CAS No. :	121-79-9	MDL No. :	MFCD00002196
Formula :	C10H12O5	Boiling Point :	-
Linear Structure Formula :	C6H2(OH)3COOC3H7	InChI Key :	ZTHYODDOHIVTJV-UHFFFAOYSA-N
M.W :	212.20	Pubchem ID :	4947
Synonyms :	Antioxidant PG;Gallic acid propyl esterZ;n-Propyl 3,4,5-trihydroxybenzoate;PG;NSC 2626;n-Propyl gallate	Chemical Name :	Propyl 3,4,5-trihydroxybenzoate

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	53.4
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) :	-6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.92
Log Po/w (XLOGP3) :	1.8
Log Po/w (WLOGP) :	1.37
Log Po/w (MLOGP) :	0.8
Log Po/w (SILICOS-IT) :	0.99
Consensus Log Po/w :	1.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.32
Solubility :	1.01 mg/ml ; 0.00477 mol/l
Class :	Soluble
Log S (Ali) :	-3.25
Solubility :	0.12 mg/ml ; 0.000568 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.57
Solubility :	5.76 mg/ml ; 0.0272 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.8

Signal Word:	Danger	Class:	9
Precautionary Statements:	P261-P264-P270-P272-P273-P280-P301+P312+P330-P302+P352-P305+P351+P338+P310-P333+P313-P391-P501	UN#:	3077
Hazard Statements:	H302-H317-H318-H410	Packing Group:	Ⅲ
GHS Pictogram:

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