(9bR)-2,6-Diacetyl-7,9-dihydroxy-8,9b-dimethyldibenzo[b,d]furan-1,3(2H,9bH)-dione

Introduction

CAS No. :	7562-61-0	MDL No. :	MFCD00016878
Formula :	C18H16O7	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	344.32	Pubchem ID :	-
Synonyms :	D-Usnic Acid;(+)-Usniacin	Chemical Name :	(9bR)-2,6-Diacetyl-7,9-dihydroxy-8,9b-dimethyldibenzo[b,d]furan-1,3(2H,9bH)-dione

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	86.54
TPSA :	117.97 Ų

Pharmacokinetics

GI absorption :	High
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) :	-6.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.85
Log Po/w (XLOGP3) :	2.88
Log Po/w (WLOGP) :	1.5
Log Po/w (MLOGP) :	-0.52
Log Po/w (SILICOS-IT) :	2.8
Consensus Log Po/w :	1.5

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.83
Solubility :	0.0504 mg/ml ; 0.000146 mol/l
Class :	Soluble
Log S (Ali) :	-5.02
Solubility :	0.00331 mg/ml ; 0.00000961 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.35
Solubility :	0.155 mg/ml ; 0.000451 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	4.19

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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