3,8-Dihydroxy-6H-benzo[c]chromen-6-one

Introduction

CAS No. :	1143-70-0	MDL No. :	MFCD20275235
Formula :	C13H8O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RIUPLDUFZCXCHM-UHFFFAOYSA-N
M.W :	228.20	Pubchem ID :	5488186
Synonyms :	2',7-Dihydroxy-3,4-benzocoumarin;3,8-Dihydroxy Urolithin	Chemical Name :	3,8-Dihydroxy-6H-benzo[c]chromen-6-one

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	14
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	64.04
TPSA :	70.67 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) :	-6.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.47
Log Po/w (XLOGP3) :	2.33
Log Po/w (WLOGP) :	2.36
Log Po/w (MLOGP) :	1.68
Log Po/w (SILICOS-IT) :	2.48
Consensus Log Po/w :	2.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.33
Solubility :	0.106 mg/ml ; 0.000465 mol/l
Class :	Soluble
Log S (Ali) :	-3.45
Solubility :	0.0804 mg/ml ; 0.000352 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.14
Solubility :	0.0164 mg/ml ; 0.0000718 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.81

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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