1,4-Dimethoxy-2,3-dimethylbenzene

Introduction

CAS No. :	39021-83-5	MDL No. :	MFCD00094721
Formula :	C10H14O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WSFDNTMCFUSSDT-UHFFFAOYSA-N
M.W :	166.22	Pubchem ID :	148299
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.36
TPSA :	18.46 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) :	-5.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.55
Log Po/w (XLOGP3) :	2.59
Log Po/w (WLOGP) :	2.32
Log Po/w (MLOGP) :	2.1
Log Po/w (SILICOS-IT) :	2.77
Consensus Log Po/w :	2.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.74
Solubility :	0.302 mg/ml ; 0.00182 mol/l
Class :	Soluble
Log S (Ali) :	-2.63
Solubility :	0.393 mg/ml ; 0.00236 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.42
Solubility :	0.0633 mg/ml ; 0.000381 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.07

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P280-P305+P351+P338-P337+P313	UN#:
Hazard Statements:	H319	Packing Group:
GHS Pictogram:

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