3-Hydroxy-6H-benzo[c]chromen-6-one

Introduction

CAS No. :	1139-83-9	MDL No. :	MFCD00034338
Formula :	C13H8O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WXUQMTRHPNOXBV-UHFFFAOYSA-N
M.W :	212.20	Pubchem ID :	5380406
Synonyms :	NSC 94726;3-hydroxy Urolithin	Chemical Name :	3-Hydroxy-6H-benzo[c]chromen-6-one

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	14
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	62.01
TPSA :	50.44 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) :	-5.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.81
Log Po/w (XLOGP3) :	2.68
Log Po/w (WLOGP) :	2.65
Log Po/w (MLOGP) :	2.26
Log Po/w (SILICOS-IT) :	2.98
Consensus Log Po/w :	2.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.49
Solubility :	0.0684 mg/ml ; 0.000322 mol/l
Class :	Soluble
Log S (Ali) :	-3.39
Solubility :	0.0862 mg/ml ; 0.000406 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.72
Solubility :	0.00406 mg/ml ; 0.0000191 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.75

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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