2H-Furo[2,3-h]chromen-2-one

Introduction

CAS No. :	523-50-2	MDL No. :	MFCD00064930
Formula :	C11H6O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XDROKJSWHURZGO-UHFFFAOYSA-N
M.W :	186.16	Pubchem ID :	10658
Synonyms :	Isopsoralen;Bakuchicin;NSC 404563	Chemical Name :	2H-Furo[2,3-h]chromen-2-one

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	13
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.26
TPSA :	43.35 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.03
Log Po/w (XLOGP3) :	2.08
Log Po/w (WLOGP) :	2.54
Log Po/w (MLOGP) :	1.48
Log Po/w (SILICOS-IT) :	2.91
Consensus Log Po/w :	2.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.99
Solubility :	0.19 mg/ml ; 0.00102 mol/l
Class :	Soluble
Log S (Ali) :	-2.62
Solubility :	0.447 mg/ml ; 0.0024 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.5
Solubility :	0.00587 mg/ml ; 0.0000316 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.07

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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