3,4,5-Trimethoxyphenol

Introduction

CAS No. :	642-71-7	MDL No. :	MFCD00008389
Formula :	C9H12O4	Boiling Point :	-
Linear Structure Formula :	C6H6O(OCH2)3	InChI Key :	VTCDZPUMZAZMSB-UHFFFAOYSA-N
M.W :	184.19	Pubchem ID :	69505
Synonyms :	3,4,5-Trimethoxyphenol;5-HYDROXY-1,2,3-TRIMETHOXYBENZENE	Chemical Name :	3,4,5-Trimethoxyphenol

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.94
TPSA :	47.92 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.95
Log Po/w (XLOGP3) :	1.57
Log Po/w (WLOGP) :	1.42
Log Po/w (MLOGP) :	0.6
Log Po/w (SILICOS-IT) :	1.36
Consensus Log Po/w :	1.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.11
Solubility :	1.41 mg/ml ; 0.00768 mol/l
Class :	Soluble
Log S (Ali) :	-2.19
Solubility :	1.2 mg/ml ; 0.00651 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.21
Solubility :	1.15 mg/ml ; 0.00622 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.66

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

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