2',4',6'-Trihydroxyacetophenone

Introduction

CAS No. :	480-66-0	MDL No. :	MFCD00002287
Formula :	C8H8O4	Boiling Point :	-
Linear Structure Formula :	(HO)3C6H2COCH3	InChI Key :	XLEYFDVVXLMULC-UHFFFAOYSA-N
M.W :	168.15	Pubchem ID :	68073
Synonyms :	2,4,6-trihydroxyacetophenone;1-(2,4,6-Trihydroxyphenyl)ethanone;THAP Monohydrate	Chemical Name :	2',4',6'-Trihydroxyacetophenone

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	42.71
TPSA :	77.76 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.74
Log Po/w (XLOGP3) :	1.09
Log Po/w (WLOGP) :	1.01
Log Po/w (MLOGP) :	-0.07
Log Po/w (SILICOS-IT) :	0.72
Consensus Log Po/w :	0.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.87
Solubility :	2.25 mg/ml ; 0.0134 mol/l
Class :	Very soluble
Log S (Ali) :	-2.32
Solubility :	0.814 mg/ml ; 0.00484 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.0
Solubility :	16.7 mg/ml ; 0.0995 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.1

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

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