3,5,7-Trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one

Introduction

CAS No. :	529-44-2	MDL No. :	MFCD00006827
Formula :	C15H10O8	Boiling Point :	-
Linear Structure Formula :	(HO)3C6H2C9H2O2(OH)3	InChI Key :	IKMDFBPHZNJCSN-UHFFFAOYSA-N
M.W :	318.24	Pubchem ID :	5281672
Synonyms :	Cannabiscetin;LDN-0014058;HSDB 7682;NSC 407290	Chemical Name :	3,5,7-Trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	8.0
Num. H-bond donors :	6.0
Molar Refractivity :	80.06
TPSA :	151.59 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.08
Log Po/w (XLOGP3) :	1.18
Log Po/w (WLOGP) :	1.69
Log Po/w (MLOGP) :	-1.08
Log Po/w (SILICOS-IT) :	1.06
Consensus Log Po/w :	0.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.01
Solubility :	0.314 mg/ml ; 0.000988 mol/l
Class :	Soluble
Log S (Ali) :	-3.96
Solubility :	0.035 mg/ml ; 0.00011 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.66
Solubility :	0.698 mg/ml ; 0.00219 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.27

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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