10-Hydroxy-1-(2-hydroxy-3,4-dimethoxy-6-methylphenyl)decan-1-one

Introduction

CAS No. :	104966-97-4	MDL No. :	MFCD14584418
Formula :	C19H30O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WBYOLDFLFONXGS-UHFFFAOYSA-N
M.W :	338.44	Pubchem ID :	12832666
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.63
Num. rotatable bonds :	12
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	96.23
TPSA :	75.99 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.48
Log Po/w (XLOGP3) :	4.6
Log Po/w (WLOGP) :	4.01
Log Po/w (MLOGP) :	2.04
Log Po/w (SILICOS-IT) :	4.87
Consensus Log Po/w :	3.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.23
Solubility :	0.02 mg/ml ; 0.000059 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.92
Solubility :	0.000407 mg/ml ; 0.0000012 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.45
Solubility :	0.0012 mg/ml ; 0.00000355 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.97

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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