(Propane-2,2-diylbis(2-hydroxybenzene-5,3,1-triyl))tetramethanol

Introduction

CAS No. :	3957-22-0	MDL No. :	MFCD00071732
Formula :	C19H24O6	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZRIRUWWYQXWRNY-UHFFFAOYSA-N
M.W :	348.39	Pubchem ID :	77564
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.37
Num. rotatable bonds :	6
Num. H-bond acceptors :	6.0
Num. H-bond donors :	6.0
Molar Refractivity :	93.95
TPSA :	121.38 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 :	Yes
Log Kp (skin permeation) :	-7.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.1
Log Po/w (XLOGP3) :	1.57
Log Po/w (WLOGP) :	0.79
Log Po/w (MLOGP) :	0.79
Log Po/w (SILICOS-IT) :	2.92
Consensus Log Po/w :	1.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.95
Solubility :	0.392 mg/ml ; 0.00113 mol/l
Class :	Soluble
Log S (Ali) :	-3.73
Solubility :	0.065 mg/ml ; 0.000186 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.87
Solubility :	0.0471 mg/ml ; 0.000135 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.52

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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