5,7-Dihydroxy-3-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-2-(3,4,5-t

Introduction

CAS No. :	17912-87-7	MDL No. :	MFCD00016930
Formula :	C21H20O12	Boiling Point :	-
Linear Structure Formula :	C15H10O7C6H10O5	InChI Key :	DCYOADKBABEMIQ-OWMUPTOHSA-N
M.W :	464.38	Pubchem ID :	5281673
Synonyms :	Myricitrin;Myricitroside;NSC 19803;Myricitrine	Chemical Name :	5,7-Dihydroxy-3-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.29
Num. rotatable bonds :	3
Num. H-bond acceptors :	12.0
Num. H-bond donors :	8.0
Molar Refractivity :	111.02
TPSA :	210.51 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) :	-8.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.71
Log Po/w (XLOGP3) :	0.51
Log Po/w (WLOGP) :	0.19
Log Po/w (MLOGP) :	-2.32
Log Po/w (SILICOS-IT) :	-0.46
Consensus Log Po/w :	-0.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.2
Solubility :	0.292 mg/ml ; 0.000629 mol/l
Class :	Soluble
Log S (Ali) :	-4.5
Solubility :	0.0146 mg/ml ; 0.0000315 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-1.49
Solubility :	14.9 mg/ml ; 0.0321 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	5.32

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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