1,3-Dimethoxybenzene

Introduction

CAS No. :	151-10-0	MDL No. :	MFCD00008384
Formula :	C8H10O2	Boiling Point :	-
Linear Structure Formula :	(CH3O)2(C6H4)	InChI Key :	DPZNOMCNRMUKPS-UHFFFAOYSA-N
M.W :	138.16	Pubchem ID :	9025
Synonyms :	Resorcinol dimethyl ether

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.43
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) :	-5.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.18
Log Po/w (XLOGP3) :	2.21
Log Po/w (WLOGP) :	1.7
Log Po/w (MLOGP) :	1.48
Log Po/w (SILICOS-IT) :	1.82
Consensus Log Po/w :	1.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.4
Solubility :	0.549 mg/ml ; 0.00397 mol/l
Class :	Soluble
Log S (Ali) :	-2.23
Solubility :	0.81 mg/ml ; 0.00586 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.62
Solubility :	0.329 mg/ml ; 0.00238 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.17

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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