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

Introduction

CAS No. :	486-60-2	MDL No. :	MFCD00210479
Formula :	C11H6O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GIJHDGJRTUSBJR-UHFFFAOYSA-N
M.W :	202.16	Pubchem ID :	5280371
Synonyms :	5-Hydroxypsoralen;4-Hydroxybergapten;Psoralin, 5-hydroxy-;5-Hydroxyfuranocoumarin	Chemical Name :	4-Hydroxy-7H-furo[3,2-g]chromen-7-one

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	13
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	54.28
TPSA :	63.58 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) :	-6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.7
Log Po/w (XLOGP3) :	1.6
Log Po/w (WLOGP) :	2.24
Log Po/w (MLOGP) :	0.89
Log Po/w (SILICOS-IT) :	2.4
Consensus Log Po/w :	1.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.74
Solubility :	0.366 mg/ml ; 0.00181 mol/l
Class :	Soluble
Log S (Ali) :	-2.55
Solubility :	0.574 mg/ml ; 0.00284 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.93
Solubility :	0.0237 mg/ml ; 0.000117 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.86

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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