(S)-5-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-one

Introduction

CAS No. :	23513-14-6	MDL No. :	MFCD00210507
Formula :	C17H26O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NLDDIKRKFXEWBK-AWEZNQCLSA-N
M.W :	294.39	Pubchem ID :	442793
Synonyms :	(S)-(+)-[6]Gingerol;[6]-Gingerol	Chemical Name :	(S)-5-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-one

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.59
Num. rotatable bonds :	10
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	84.55
TPSA :	66.76 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) :	-6.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.48
Log Po/w (XLOGP3) :	2.76
Log Po/w (WLOGP) :	3.23
Log Po/w (MLOGP) :	2.14
Log Po/w (SILICOS-IT) :	4.04
Consensus Log Po/w :	3.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.96
Solubility :	0.326 mg/ml ; 0.00111 mol/l
Class :	Soluble
Log S (Ali) :	-3.82
Solubility :	0.0448 mg/ml ; 0.000152 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.58
Solubility :	0.00765 mg/ml ; 0.000026 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.81

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P301+P310-P305+P351+P338	UN#:	2811
Hazard Statements:	H301-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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