Basic information about inhibitors

IPAD-DB ID	C00201
Name	Umbelliferone
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 9 H 6 O 3
Molecular Weight	162.14g/mol
IUPAC Name	7-hydroxychromen-2-one
InChI	InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5, 10H
InChIKey	ORHBXUUXSCNDEV-UHFFFAOYSA-N
Canonical SMILES	C1=CC(=CC2=C1C=CC(=O)O2)O
PubChem CID	5281426
DrugBank Accession Number	-
CAS Registry Number	93-35-6

Biological activity data

Ki	-
EC50	-
IC50	277.82 ± 1.67 µM(PTP1B), 629.87 ± 2.70 µM(α-Glucosidase), 265.09 ± 2.05 µM(RLAR), 165.3 ± 1.01 µM(AChE), 125.5 ± 0.87 µM(BChE), 154.27 ± 1.98 µM(BACE1)
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Butyrylcholinesterase (BChE)
Effects	-
Research Models	Sprague–Dawley rats, In vitro
Main Source	From Angelica decursiva
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	162.14
Hac(Computed by SwissADME)	12
Volume(Computed by ADMETlab 2.0)	160.296
Density(Computed by ADMETlab 2.0)	1.011
nRing(Computed by ADMETlab 2.0)	2
MaxRing(Computed by ADMETlab 2.0)	10
nHet(Computed by ADMETlab 2.0)	3
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	12
Flexibility(Computed by ADMETlab 2.0)	0
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-2.201
LogD(Computed by ADMETlab 2.0)	1.249

ADMET properties

logP(Computed by ADMETlab 2.0)	1.5
TPSA(Computed by SwissADME)	50.44 Ų
Hbond Acceptor(Computed by SwissADME)	3
Hbond Donor(Computed by SwissADME)	1
Rotatable Bonds(Computed by SwissADME)	0

Pharmacokinetics

GI Absorption(Computed by SwissADME)	High
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	No
P-gp Substrate(Computed by SwissADME)	No
CYP1A2 Inhibitor(Computed by SwissADME)	No
CYP2C19 Inhibitor(Computed by SwissADME)	No
CYP2C9 Inhibitor(Computed by SwissADME)	No
CYP2D6 Inhibitor(Computed by SwissADME)	No
CYP3A4 Inhibitor(Computed by SwissADME)	No
log Kp(Skin Permeation)(Computed by SwissADME)	-6.31 cm/s

Druglikeness

Lipinski(Computed by SwissADME)	Yes, 0 violation
Ghose(Computed by SwissADME)	No, 1 violation: #atoms<20
Veber(Computed by SwissADME)	Yes
Egan(Computed by SwissADME)	Yes
Muegge(Computed by SwissADME)	No, 1 violation: MW<200
Bioavailability Score(Computed by SwissADME)	0.55