2-Acetylnaphtho[2,3-b]furan-4,9-dione

Introduction

CAS No. :	83280-65-3	MDL No. :	MFCD28155270
Formula :	C14H8O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DPHUWDIXHNQOSY-UHFFFAOYSA-N
M.W :	240.21	Pubchem ID :	10331844
Synonyms :	BBI608	Chemical Name :	2-Acetylnaphtho[2,3-b]furan-4,9-dione

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.07
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	62.21
TPSA :	64.35 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.83
Log Po/w (XLOGP3) :	2.28
Log Po/w (WLOGP) :	2.26
Log Po/w (MLOGP) :	0.09
Log Po/w (SILICOS-IT) :	3.31
Consensus Log Po/w :	1.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.15
Solubility :	0.169 mg/ml ; 0.000705 mol/l
Class :	Soluble
Log S (Ali) :	-3.27
Solubility :	0.129 mg/ml ; 0.000539 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.8
Solubility :	0.00382 mg/ml ; 0.0000159 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.09

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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