(R)-4-(8,8-Dimethyl-2,3,4,8-tetrahydropyrano[2,3-f]chromen-3-yl)benzene-1,3-diol

Introduction

CAS No. :	59870-68-7	MDL No. :	MFCD03427694
Formula :	C20H20O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LBQIJVLKGVZRIW-ZDUSSCGKSA-N
M.W :	324.37	Pubchem ID :	124052
Synonyms :	Q-100692;KB-289522;LS-176045	Chemical Name :	(R)-4-(8,8-Dimethyl-2,3,4,8-tetrahydropyrano[2,3-f]chromen-3-yl)benzene-1,3-diol

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.3
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	93.25
TPSA :	58.92 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.97
Log Po/w (XLOGP3) :	3.89
Log Po/w (WLOGP) :	3.89
Log Po/w (MLOGP) :	2.73
Log Po/w (SILICOS-IT) :	3.76
Consensus Log Po/w :	3.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.61
Solubility :	0.00804 mg/ml ; 0.0000248 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.83
Solubility :	0.00485 mg/ml ; 0.000015 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.95
Solubility :	0.00367 mg/ml ; 0.0000113 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.04

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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