2'-Hydroxy-4',6'-dimethoxyacetophenone

Introduction

CAS No. :	90-24-4	MDL No. :	MFCD00017243
Formula :	C10H12O4	Boiling Point :	-
Linear Structure Formula :	CH3C(O)C6H2(OH)(OCH3)2	InChI Key :	FBUBVLUPUDBFME-UHFFFAOYSA-N
M.W :	196.20	Pubchem ID :	66654
Synonyms :	Xanthoxyline;Brevifolin	Chemical Name :	2'-Hydroxy-4',6'-dimethoxyacetophenone

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.64
TPSA :	55.76 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 :	No
Log Kp (skin permeation) :	-6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.61
Log Po/w (XLOGP3) :	1.74
Log Po/w (WLOGP) :	1.61
Log Po/w (MLOGP) :	0.55
Log Po/w (SILICOS-IT) :	1.72
Consensus Log Po/w :	1.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.27
Solubility :	1.05 mg/ml ; 0.00535 mol/l
Class :	Soluble
Log S (Ali) :	-2.53
Solubility :	0.582 mg/ml ; 0.00297 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.42
Solubility :	0.749 mg/ml ; 0.00382 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.49

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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