2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-py

Introduction

CAS No. :	522-12-3	MDL No. :	MFCD00016932
Formula :	C21H20O11	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OXGUCUVFOIWWQJ-HQBVPOQASA-N
M.W :	448.38	Pubchem ID :	5280459
Synonyms :	Quercetin 3-rhamnoside;C.I. 75720;Thujin;Quercetin 3-L-rhamnoside;NSC 9221;Xanthaurine;Meletin;Sophoretin;3-rhamnosyl quercetin	Chemical Name :	2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.29
Num. rotatable bonds :	3
Num. H-bond acceptors :	11.0
Num. H-bond donors :	7.0
Molar Refractivity :	109.0
TPSA :	190.28 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.6
Log Po/w (XLOGP3) :	0.86
Log Po/w (WLOGP) :	0.49
Log Po/w (MLOGP) :	-1.84
Log Po/w (SILICOS-IT) :	0.01
Consensus Log Po/w :	0.22

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-3.33
Solubility :	0.208 mg/ml ; 0.000464 mol/l
Class :	Soluble
Log S (Ali) :	-4.44
Solubility :	0.0163 mg/ml ; 0.0000363 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.08
Solubility :	3.69 mg/ml ; 0.00822 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	5.28

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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