(2R,3R)-2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxychroman-4-one

Introduction

CAS No. :	480-18-2	MDL No. :	MFCD15146487
Formula :	C15H12O7	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CXQWRCVTCMQVQX-LSDHHAIUSA-N
M.W :	304.25	Pubchem ID :	439533
Synonyms :	(+)-Dihydroquercetin;Dihydroquercetin;Catechin hydrate;Lavitol;Lariksin;Taxifoliol;(+)-Taxifolin	Chemical Name :	(2R,3R)-2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxychroman-4-one

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.13
Num. rotatable bonds :	1
Num. H-bond acceptors :	7.0
Num. H-bond donors :	5.0
Molar Refractivity :	74.76
TPSA :	127.45 Ų

Pharmacokinetics

GI absorption :	High
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) :	-7.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.71
Log Po/w (XLOGP3) :	0.95
Log Po/w (WLOGP) :	0.86
Log Po/w (MLOGP) :	-0.64
Log Po/w (SILICOS-IT) :	0.66
Consensus Log Po/w :	0.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.66
Solubility :	0.662 mg/ml ; 0.00218 mol/l
Class :	Soluble
Log S (Ali) :	-3.21
Solubility :	0.186 mg/ml ; 0.000612 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.03
Solubility :	2.87 mg/ml ; 0.00942 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.51

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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