92-61-5 7-Hydroxy-6-methoxy-2H-chromen-2-one

Introduction

CAS No. :	92-61-5	MDL No. :
Formula :	C10H8O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RODXRVNMMDRFIK-UHFFFAOYSA-N
M.W :	192.17	Pubchem ID :	5280460
Synonyms :	Gelseminic acid;Chrysatropic acid;NSC 405647;6-Methoxy-7-hydroxycoumarin;7-Hydroxy-6-methoxycoumarin;6-Methylesculetin;Esculetin 6-methyl ether	Chemical Name :	7-Hydroxy-6-methoxy-2H-chromen-2-one

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.1
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.0
TPSA :	59.67 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) :	-6.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.86
Log Po/w (XLOGP3) :	1.53
Log Po/w (WLOGP) :	1.51
Log Po/w (MLOGP) :	0.76
Log Po/w (SILICOS-IT) :	1.94
Consensus Log Po/w :	1.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.46
Solubility :	0.67 mg/ml ; 0.00348 mol/l
Class :	Soluble
Log S (Ali) :	-2.39
Solubility :	0.779 mg/ml ; 0.00406 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.17
Solubility :	0.131 mg/ml ; 0.000681 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.62

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

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