2',4'-Dihydroxy-6'-Methoxyacetophenone

Introduction

CAS No. :	3602-54-8	MDL No. :	MFCD09955328
Formula :	C9H10O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IETZAWFZIAOWQX-UHFFFAOYSA-N
M.W :	182.17	Pubchem ID :	10965145
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	47.17
TPSA :	66.76 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) :	-6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.04
Log Po/w (XLOGP3) :	1.42
Log Po/w (WLOGP) :	1.31
Log Po/w (MLOGP) :	0.24
Log Po/w (SILICOS-IT) :	1.21
Consensus Log Po/w :	1.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.07
Solubility :	1.54 mg/ml ; 0.00844 mol/l
Class :	Soluble
Log S (Ali) :	-2.43
Solubility :	0.682 mg/ml ; 0.00374 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.71
Solubility :	3.54 mg/ml ; 0.0195 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.35

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

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