9-Methoxy-7H-furo[3,2-g]chromen-7-one

Introduction

CAS No. :	298-81-7	MDL No. :	MFCD00005009
Formula :	C12H8O4	Boiling Point :	-
Linear Structure Formula :	C11H2O3(CH6O)	InChI Key :	QXKHYNVANLEOEG-UHFFFAOYSA-N
M.W :	216.19	Pubchem ID :	4114
Synonyms :	8-Methoxypsoralen;Xanthotoxin;Oxsorale;Methoxypsoralen. US brand names: Ammoidin;NCI-C55903;8-MOP	Chemical Name :	9-Methoxy-7H-furo[3,2-g]chromen-7-one

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	13
Fraction Csp3 :	0.08
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	58.75
TPSA :	52.58 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) :	-6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.22
Log Po/w (XLOGP3) :	2.0
Log Po/w (WLOGP) :	2.55
Log Po/w (MLOGP) :	1.18
Log Po/w (SILICOS-IT) :	2.88
Consensus Log Po/w :	2.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.98
Solubility :	0.229 mg/ml ; 0.00106 mol/l
Class :	Soluble
Log S (Ali) :	-2.73
Solubility :	0.402 mg/ml ; 0.00186 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.63
Solubility :	0.00501 mg/ml ; 0.0000232 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.97

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P201-P202-P261-P264-P270-P272-P280-P301+P312+P330-P302+P352-P308+P313-P333+P313-P405-P501	UN#:	N/A
Hazard Statements:	H302-H317-H341-H351	Packing Group:	N/A
GHS Pictogram:

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