1-(2,4-Dihydroxyphenyl)-2-(4-hydroxyphenyl)ethanone

Introduction

CAS No. :	17720-60-4	MDL No. :	MFCD00498162
Formula :	C14H12O4	Boiling Point :	-
Linear Structure Formula :	(C6H3(OH)2)COCH2(C6H4OH)	InChI Key :	KLFCJXAPIFIIFR-UHFFFAOYSA-N
M.W :	244.24	Pubchem ID :	640096
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.07
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	67.19
TPSA :	77.76 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.91
Log Po/w (XLOGP3) :	2.69
Log Po/w (WLOGP) :	2.23
Log Po/w (MLOGP) :	1.41
Log Po/w (SILICOS-IT) :	2.28
Consensus Log Po/w :	1.9

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.34
Solubility :	0.111 mg/ml ; 0.000453 mol/l
Class :	Soluble
Log S (Ali) :	-3.98
Solubility :	0.0258 mg/ml ; 0.000106 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.55
Solubility :	0.069 mg/ml ; 0.000282 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.85

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280	UN#:	N/A
Hazard Statements:	H317	Packing Group:	N/A
GHS Pictogram:

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