2-(2,4-Dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-3-(3-methylbut-2-en-1-yl)pyrano[2,3-f]chromen-4(8H)-o

Introduction

CAS No. :	62596-29-6	MDL No. :	MFCD09953814
Formula :	C25H24O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XFFOMNJIDRDDLQ-UHFFFAOYSA-N
M.W :	420.45	Pubchem ID :	5281671
Synonyms :	Mulberrochromene;NSC 649220	Chemical Name :	2-(2,4-Dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-3-(3-methylbut-2-en-1-yl)pyrano[2,3-f]chromen-4(8H)-one

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.24
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	121.83
TPSA :	100.13 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.77
Log Po/w (XLOGP3) :	5.52
Log Po/w (WLOGP) :	5.16
Log Po/w (MLOGP) :	2.09
Log Po/w (SILICOS-IT) :	5.18
Consensus Log Po/w :	4.35

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 :	0.000328 mg/ml ; 0.000000779 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.38
Solubility :	0.0000174 mg/ml ; 0.0000000415 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.44
Solubility :	0.000152 mg/ml ; 0.000000361 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.43

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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