3-(4-Hydroxyphenyl)-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)

Introduction

CAS No. :	552-66-9	MDL No. :	MFCD00017466
Formula :	C21H20O9	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KYQZWONCHDNPDP-QNDFHXLGSA-N
M.W :	416.38	Pubchem ID :	107971
Synonyms :	Daidzoside;NPI-031D;Daidzein 7-glucoside;Daidzein 7-O-glucoside	Chemical Name :	3-(4-Hydroxyphenyl)-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.29
Num. rotatable bonds :	4
Num. H-bond acceptors :	9.0
Num. H-bond donors :	5.0
Molar Refractivity :	104.09
TPSA :	149.82 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) :	-8.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.42
Log Po/w (XLOGP3) :	0.67
Log Po/w (WLOGP) :	0.34
Log Po/w (MLOGP) :	-1.11
Log Po/w (SILICOS-IT) :	0.82
Consensus Log Po/w :	0.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.97
Solubility :	0.442 mg/ml ; 0.00106 mol/l
Class :	Soluble
Log S (Ali) :	-3.39
Solubility :	0.169 mg/ml ; 0.000405 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.28
Solubility :	0.218 mg/ml ; 0.000522 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	5.01

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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