1,2,3,4-Tetramethoxy-5-methylbenzene

Introduction

CAS No. :	35896-58-3	MDL No. :	MFCD07370118
Formula :	C11H16O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OIWAVVSMXFIBCD-UHFFFAOYSA-N
M.W :	212.24	Pubchem ID :	9877764
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	57.38
TPSA :	36.92 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.91
Log Po/w (XLOGP3) :	2.17
Log Po/w (WLOGP) :	2.03
Log Po/w (MLOGP) :	1.2
Log Po/w (SILICOS-IT) :	2.37
Consensus Log Po/w :	2.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.56
Solubility :	0.591 mg/ml ; 0.00279 mol/l
Class :	Soluble
Log S (Ali) :	-2.58
Solubility :	0.56 mg/ml ; 0.00264 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.3
Solubility :	0.106 mg/ml ; 0.000499 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.71

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

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