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

Introduction

CAS No. :	57396-78-8	MDL No. :	MFCD22125001
Formula :	C21H20O10	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IPQKDIRUZHOIOM-IAAKTDFRSA-N
M.W :	432.38	Pubchem ID :	5320313
Synonyms :	Baicalein-7-O-Glucoside	Chemical Name :	5,6-Dihydroxy-2-phenyl-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 :	31
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.29
Num. rotatable bonds :	4
Num. H-bond acceptors :	10.0
Num. H-bond donors :	6.0
Molar Refractivity :	106.11
TPSA :	170.05 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.42
Log Po/w (XLOGP3) :	0.86
Log Po/w (WLOGP) :	0.05
Log Po/w (MLOGP) :	-1.61
Log Po/w (SILICOS-IT) :	0.35
Consensus Log Po/w :	0.41

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.18
Solubility :	0.285 mg/ml ; 0.00066 mol/l
Class :	Soluble
Log S (Ali) :	-4.01
Solubility :	0.0418 mg/ml ; 0.0000967 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.69
Solubility :	0.877 mg/ml ; 0.00203 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	5.16

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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