2-(3,4-Dihydroxyphenyl)-3,7-dihydroxy-4H-chromen-4-one hydrate(1:x)

Introduction

CAS No. :	345909-34-4	MDL No. :	MFCD04220857
Formula :	C15H10O6.xH2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GYHFUROKCOMWNQ-UHFFFAOYSA-N
M.W :	304.25 (monohydrous basis)	Pubchem ID :	16213065
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	7.0
Num. H-bond donors :	5.0
Molar Refractivity :	79.06
TPSA :	120.36 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.51
Log Po/w (XLOGP3) :	1.49
Log Po/w (WLOGP) :	2.22
Log Po/w (MLOGP) :	-0.83
Log Po/w (SILICOS-IT) :	2.03
Consensus Log Po/w :	1.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.14
Solubility :	0.222 mg/ml ; 0.000729 mol/l
Class :	Soluble
Log S (Ali) :	-3.62
Solubility :	0.0722 mg/ml ; 0.000237 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.82
Solubility :	0.0456 mg/ml ; 0.00015 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.26

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:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine