3,3-Bis(4-hydroxy-5-isopropyl-2-methylphenyl)isobenzofuran-1(3H)-one

Introduction

CAS No. :	125-20-2	MDL No. :	MFCD00005909
Formula :	C28H30O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LDKDGDIWEUUXSH-UHFFFAOYSA-N
M.W :	430.54	Pubchem ID :	31316
Synonyms :		Chemical Name :	3,3-Bis(4-hydroxy-5-isopropyl-2-methylphenyl)isobenzofuran-1(3H)-one

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.32
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	127.76
TPSA :	66.76 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.66
Log Po/w (XLOGP3) :	6.8
Log Po/w (WLOGP) :	6.32
Log Po/w (MLOGP) :	4.72
Log Po/w (SILICOS-IT) :	7.16
Consensus Log Po/w :	5.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.95
Solubility :	0.0000488 mg/ml ; 0.000000113 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.01
Solubility :	0.00000421 mg/ml ; 0.0000000098 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.77
Solubility :	0.00000074 mg/ml ; 0.0000000017 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.03

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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