2,4-Dihydroxyacetophenone

Introduction

CAS No. :	89-84-9	MDL No. :	MFCD00002279
Formula :	C8H8O3	Boiling Point :	-
Linear Structure Formula :	HOC6H3(OH)(C(O)CH3)	InChI Key :	SULYEHHGGXARJS-UHFFFAOYSA-N
M.W :	152.15	Pubchem ID :	6990
Synonyms :	Resacetophenone;1-​(2,​4-​Dihydroxyphenyl)​ethanone;4-Acetylresorcinol;2,4-Dihydroxyacetophenone	Chemical Name :	2,4-Dihydroxyacetophenone

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	40.68
TPSA :	57.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.37
Log Po/w (XLOGP3) :	1.65
Log Po/w (WLOGP) :	1.3
Log Po/w (MLOGP) :	0.51
Log Po/w (SILICOS-IT) :	1.19
Consensus Log Po/w :	1.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.16
Solubility :	1.05 mg/ml ; 0.00691 mol/l
Class :	Soluble
Log S (Ali) :	-2.47
Solubility :	0.514 mg/ml ; 0.00338 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.57
Solubility :	4.13 mg/ml ; 0.0272 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.07

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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