2-(2,4-Dihydroxyphenyl)-5,7-dihydroxy-3,8-bis(3-methylbut-2-en-1-yl)-4H-chromen-4-one

Introduction

CAS No. :	62949-79-5	MDL No. :	MFCD20274692
Formula :	C25H26O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UWQYBLOHTQWSQD-UHFFFAOYSA-N
M.W :	422.47	Pubchem ID :	5481958
Synonyms :	Kuwanon C	Chemical Name :	2-(2,4-Dihydroxyphenyl)-5,7-dihydroxy-3,8-bis(3-methylbut-2-en-1-yl)-4H-chromen-4-one

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.24
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	4.0
Molar Refractivity :	123.45
TPSA :	111.13 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-4.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.57
Log Po/w (XLOGP3) :	6.17
Log Po/w (WLOGP) :	5.3
Log Po/w (MLOGP) :	2.09
Log Po/w (SILICOS-IT) :	5.54
Consensus Log Po/w :	4.54

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-6.4
Solubility :	0.000169 mg/ml ; 0.0000004 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.29
Solubility :	0.00000218 mg/ml ; 0.0000000052 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.27
Solubility :	0.000227 mg/ml ; 0.000000538 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.29

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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