5-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6,7-trimethoxy-4H-chromen-4-one

Introduction

CAS No. :	479-91-4	MDL No. :	MFCD00210481
Formula :	C19H18O8	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PJQLSMYMOKWUJG-UHFFFAOYSA-N
M.W :	374.34	Pubchem ID :	5315263
Synonyms :	Casticin	Chemical Name :	5-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6,7-trimethoxy-4H-chromen-4-one

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.21
Num. rotatable bonds :	5
Num. H-bond acceptors :	8.0
Num. H-bond donors :	2.0
Molar Refractivity :	97.93
TPSA :	107.59 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.44
Log Po/w (XLOGP3) :	3.12
Log Po/w (WLOGP) :	2.91
Log Po/w (MLOGP) :	-0.12
Log Po/w (SILICOS-IT) :	3.19
Consensus Log Po/w :	2.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.24
Solubility :	0.0218 mg/ml ; 0.0000582 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.05
Solubility :	0.00335 mg/ml ; 0.00000895 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.43
Solubility :	0.00138 mg/ml ; 0.00000369 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.71

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