(S,E)-2-(5-(3,7-Dimethylocta-2,6-dien-1-yl)-2,4-dihydroxyphenyl)-5,7-dihydroxychroman-4-one

Introduction

CAS No. :	68401-05-8	MDL No. :	MFCD21333736
Formula :	C25H28O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	424.49	Pubchem ID :	-
Synonyms :		Chemical Name :	(S,E)-2-(5-(3,7-Dimethylocta-2,6-dien-1-yl)-2,4-dihydroxyphenyl)-5,7-dihydroxychroman-4-one

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.32
Num. rotatable bonds :	6
Num. H-bond acceptors :	6.0
Num. H-bond donors :	4.0
Molar Refractivity :	120.87
TPSA :	107.22 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) :	-4.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.75
Log Po/w (XLOGP3) :	5.95
Log Po/w (WLOGP) :	5.13
Log Po/w (MLOGP) :	2.28
Log Po/w (SILICOS-IT) :	4.95
Consensus Log Po/w :	4.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.11
Solubility :	0.000329 mg/ml ; 0.000000775 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.98
Solubility :	0.00000447 mg/ml ; 0.0000000105 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.3
Solubility :	0.00213 mg/ml ; 0.00000502 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.27

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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