50984-88-8 3,3-Bis(4-hydroxy-2,5-dimethylphenyl)isobenzofuran-1(3H)-one

Introduction

CAS No. :	50984-88-8	MDL No. :	MFCD00042785
Formula :	C24H22O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PXCIPOXPHMTCIL-UHFFFAOYSA-N
M.W :	374.43	Pubchem ID :	628858
Synonyms :

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.21
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	108.53
TPSA :	66.76 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.04
Log Po/w (XLOGP3) :	3.87
Log Po/w (WLOGP) :	4.69
Log Po/w (MLOGP) :	3.91
Log Po/w (SILICOS-IT) :	5.91
Consensus Log Po/w :	4.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.94
Solubility :	0.00427 mg/ml ; 0.0000114 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.97
Solubility :	0.00402 mg/ml ; 0.0000107 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.94
Solubility :	0.00000428 mg/ml ; 0.0000000114 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.48

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

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