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

Introduction

CAS No. :	56122-34-0	MDL No. :	MFCD29047018
Formula :	C16H18O5	Boiling Point :	-
Linear Structure Formula :	C6H4(OH)CH(OH)CH(CH2OH)OC6H4(OCH3)	InChI Key :	KQUCJPUVVALEHP-UHFFFAOYSA-N
M.W :	290.31	Pubchem ID :	15356966
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.25
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	77.87
TPSA :	79.15 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) :	-6.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.85
Log Po/w (XLOGP3) :	1.74
Log Po/w (WLOGP) :	1.55
Log Po/w (MLOGP) :	1.16
Log Po/w (SILICOS-IT) :	2.1
Consensus Log Po/w :	1.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.76
Solubility :	0.501 mg/ml ; 0.00173 mol/l
Class :	Soluble
Log S (Ali) :	-3.02
Solubility :	0.278 mg/ml ; 0.000957 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.55
Solubility :	0.0813 mg/ml ; 0.00028 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.03

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

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