1-(4-Hydroxy-3-methoxyphenyl)decan-3-one

Introduction

CAS No. :	27113-22-0	MDL No. :	MFCD01736103
Formula :	C17H26O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CZNLTCTYLMYLHL-UHFFFAOYSA-N
M.W :	278.39	Pubchem ID :	94378
Synonyms :	[6]-Paradol;[6]-Gingerone;6-Paradol	Chemical Name :	1-(4-Hydroxy-3-methoxyphenyl)decan-3-one

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.59
Num. rotatable bonds :	10
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	83.39
TPSA :	46.53 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) :	-5.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.65
Log Po/w (XLOGP3) :	4.11
Log Po/w (WLOGP) :	4.26
Log Po/w (MLOGP) :	2.99
Log Po/w (SILICOS-IT) :	4.79
Consensus Log Po/w :	3.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.72
Solubility :	0.0534 mg/ml ; 0.000192 mol/l
Class :	Soluble
Log S (Ali) :	-4.79
Solubility :	0.00448 mg/ml ; 0.0000161 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.52
Solubility :	0.000837 mg/ml ; 0.00000301 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.28

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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