1-(2,5-Dimethoxyphenyl)ethanol

Introduction

CAS No. :	41038-40-8	MDL No. :	MFCD08442838
Formula :	C10H14O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FOEBAVBMMWYLTA-UHFFFAOYSA-N
M.W :	182.22	Pubchem ID :	11805372
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	50.36
TPSA :	38.69 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) :	-6.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.43
Log Po/w (XLOGP3) :	1.38
Log Po/w (WLOGP) :	1.43
Log Po/w (MLOGP) :	1.22
Log Po/w (SILICOS-IT) :	1.86
Consensus Log Po/w :	1.66

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.98
Solubility :	1.9 mg/ml ; 0.0104 mol/l
Class :	Very soluble
Log S (Ali) :	-1.8
Solubility :	2.92 mg/ml ; 0.016 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.51
Solubility :	0.559 mg/ml ; 0.00307 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.03

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319	Packing Group:
GHS Pictogram:

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