1-(4-Hydroxy-3,5-dimethoxyphenyl)-2-(2-methoxyphenoxy)propane-1,3-diol

Introduction

CAS No. :	92409-34-2	MDL No. :	MFCD29047019
Formula :	C18H22O7	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DNBBCCRTOKYTRC-UHFFFAOYSA-N
M.W :	350.36	Pubchem ID :	13652188
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.33
Num. rotatable bonds :	8
Num. H-bond acceptors :	7.0
Num. H-bond donors :	3.0
Molar Refractivity :	90.86
TPSA :	97.61 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.03
Log Po/w (XLOGP3) :	1.68
Log Po/w (WLOGP) :	1.57
Log Po/w (MLOGP) :	0.57
Log Po/w (SILICOS-IT) :	2.24
Consensus Log Po/w :	1.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.9
Solubility :	0.443 mg/ml ; 0.00127 mol/l
Class :	Soluble
Log S (Ali) :	-3.34
Solubility :	0.159 mg/ml ; 0.000453 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.78
Solubility :	0.0587 mg/ml ; 0.000167 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.61

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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