1-(3,4-Dimethoxyphenyl)-2-(2-methoxyphenoxy)propane-1,3-diol

Introduction

CAS No. :	10535-17-8	MDL No. :	MFCD01880862
Formula :	C18H22O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IEWUCQVFAWBYOC-UHFFFAOYSA-N
M.W :	334.36	Pubchem ID :	193461
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.33
Num. rotatable bonds :	8
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	88.83
TPSA :	77.38 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.04
Log Po/w (XLOGP3) :	2.03
Log Po/w (WLOGP) :	1.86
Log Po/w (MLOGP) :	1.1
Log Po/w (SILICOS-IT) :	2.71
Consensus Log Po/w :	2.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.03
Solubility :	0.309 mg/ml ; 0.000925 mol/l
Class :	Soluble
Log S (Ali) :	-3.28
Solubility :	0.174 mg/ml ; 0.000522 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.36
Solubility :	0.0146 mg/ml ; 0.0000436 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.51

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

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