3,3',5,5'-Tetrakis(methoxymethyl)-[1,1'-biphenyl]-4,4'-diol

Introduction

CAS No. :	455943-61-0	MDL No. :	MFCD30187312
Formula :	C20H26O6	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JHIUAEPQGMOWHS-UHFFFAOYSA-N
M.W :	362.42	Pubchem ID :	59848055
Synonyms :

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.4
Num. rotatable bonds :	9
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	99.36
TPSA :	77.38 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.46
Log Po/w (XLOGP3) :	1.44
Log Po/w (WLOGP) :	2.74
Log Po/w (MLOGP) :	1.02
Log Po/w (SILICOS-IT) :	4.25
Consensus Log Po/w :	2.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.74
Solubility :	0.657 mg/ml ; 0.00181 mol/l
Class :	Soluble
Log S (Ali) :	-2.67
Solubility :	0.774 mg/ml ; 0.00214 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.85
Solubility :	0.000515 mg/ml ; 0.00000142 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.82

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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