1,3,5-Trimethoxybenzene

Introduction

CAS No. :	621-23-8	MDL No. :	MFCD00008385
Formula :	C9H12O3	Boiling Point :	-
Linear Structure Formula :	(CH3O)3C6H3	InChI Key :	LKUDPHPHKOZXCD-UHFFFAOYSA-N
M.W :	168.19	Pubchem ID :	69301
Synonyms :	TRIMETHYL PHLOROGLUCINOL

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.92
TPSA :	27.69 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) :	-5.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.47
Log Po/w (XLOGP3) :	1.97
Log Po/w (WLOGP) :	1.71
Log Po/w (MLOGP) :	1.18
Log Po/w (SILICOS-IT) :	1.82
Consensus Log Po/w :	1.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.3
Solubility :	0.851 mg/ml ; 0.00506 mol/l
Class :	Soluble
Log S (Ali) :	-2.18
Solubility :	1.12 mg/ml ; 0.00665 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.77
Solubility :	0.284 mg/ml ; 0.00169 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.3

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P501-P270-P264-P301+P312+P330	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine