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

Introduction

CAS No. :	484-20-8	MDL No. :	MFCD00010272
Formula :	C12H8O4	Boiling Point :	-
Linear Structure Formula :	C11H2O3(CH6O)	InChI Key :	BGEBZHIAGXMEMV-UHFFFAOYSA-N
M.W :	216.19	Pubchem ID :	2355
Synonyms :	5-Methoxypsoralen;5-MOP;NSC 95437;Heraclin	Chemical Name :	4-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) :	-6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.29
Log Po/w (XLOGP3) :	1.93
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) :	-2.93
Solubility :	0.253 mg/ml ; 0.00117 mol/l
Class :	Soluble
Log S (Ali) :	-2.66
Solubility :	0.475 mg/ml ; 0.0022 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 :	2.9

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335-H351-H361	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine