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Details of : Umbelliferone
Canonical Smiles : C1=CC(=CC2=C1C=CC(=O)O2)O
Inchi Key : ORHBXUUXSCNDEV-UHFFFAOYSA-N
IUPAC : 7-hydroxychromen-2-one
Pubchem ID : 5281426
Smiles : O=c1ccc2ccc(O)cc2o1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 162.03
Volume : 160.296
Density : 1.011
nHA : 3
nHD : 1
nRot : 0
nRing : 2
Max Ring : 10
nHet: 3
fChar : 0
nRig : 12
Flexibility : 0
Stereo Centers : 0
TPSA : 50.44
logS : -2.201
logP: 1.311
logD7.4 : 1.249
ABSORPTION
Caco-2 Permeability : -4.679
MDCK Permeability : 0.0000148428
Pgp-inhibitor : 0.001
Pgp-substrate : 0.986
HIA : 0.007
F20% : 0.991
F30% : 0.999
DISTRIBUTION
PPB : 0.856816
VD : 0.603
BBB Penetration : 0.08
Fu : 0.188087
METABOLISM
CYP 1A2 inhibitor : 0.973
CYP 1A2 substrate : 0.847
CYP 2C19 inhibitor : 0.282
CYP 2C19 substrate : 0.063
CYP 2C9 inhibitor : 0.041
CYP 2C9 substrate : 0.918
CYP 2D6 inhibitor : 0.664
CYP 2D6 substrate : 0.859
CYP 3A4 inhibitor : 0.603
CYP 3A4 substrate : 0.231
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MEDICINAL CHEMISTRY
QED : 0.597
SAscore : 1.998
Fsp : 0
MCE-18 : 10
NPscore : 1.106
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.101
H-HT : 0.121
DILI : 0.723
AMES Toxicity : 0.047
Rat Oral Acute Toxicity : 0.378
FDAMDD : 0.191
Skin Sensitization : 0.428
Carcinogencity : 0.841
Eye Corrosion : 0.575
Eye Irritation : 0.99
Respiratory Toxicity : 0.17
Bioconcentration Factor : 0.728
IGC50 : 3.788
LC50FM : 3.664
LC50DM : 4.842
NR-AR : 0.034
NR-AR-LBD: 0.018
NR-AhR : 0.712
NR-Aromatase : 0.026
NR-ER : 0.571
NR-ER-LBD : 0.525
NR-PPAR-gamma : 0.012
SR-ARE : 0.474
SR-ATAD5 : 0.447
SR-HSE : 0.092
SR-MMP : 0.521
SR-p53 : 0.646
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 13.575
t1/2 : 0.834
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