Canonical Smiles : C1=CC(=O)OC2=CC3=C(C=CO3)C=C21
Inchi Key : ZCCUUQDIBDJBTK-UHFFFAOYSA-N
IUPAC : furo[3,2-g]chromen-7-one
Pubchem ID : 6199
Smiles : O=c1ccc2cc3ccoc3cc2o1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 186.03
Volume : 183.695
Density : 1.013
nHA : 3
nHD : 0
nRot : 0
nRing : 3
Max Ring : 13
nHet: 3
fChar : 0
nRig : 16
Flexibility : 0
Stereo Centers : 0
TPSA : 43.35
logS : -3.433
logP: 2.252
logD7.4 : 2.406
ABSORPTION
Caco-2 Permeability : -4.737
MDCK Permeability : 0.0000216922
Pgp-inhibitor : 0.009
Pgp-substrate : 0.991
HIA : 0.006
F20% : 0.992
F30% : 1
DISTRIBUTION
PPB : 0.916183
VD : 1.383
BBB Penetration : 0.034
Fu : 0.107215
METABOLISM
CYP 1A2 inhibitor : 0.988
CYP 1A2 substrate : 0.762
CYP 2C19 inhibitor : 0.484
CYP 2C19 substrate : 0.064
CYP 2C9 inhibitor : 0.082
CYP 2C9 substrate : 0.795
CYP 2D6 inhibitor : 0.789
CYP 2D6 substrate : 0.845
CYP 3A4 inhibitor : 0.469
CYP 3A4 substrate : 0.223
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MEDICINAL CHEMISTRY
QED : 0.506
SAscore : 2.329
Fsp : 0
MCE-18 : 14
NPscore : 0.941
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.258
H-HT : 0.163
DILI : 0.907
AMES Toxicity : 0.048
Rat Oral Acute Toxicity : 0.527
FDAMDD : 0.791
Skin Sensitization : 0.189
Carcinogencity : 0.906
Eye Corrosion : 0.132
Eye Irritation : 0.981
Respiratory Toxicity : 0.526
Bioconcentration Factor : 1.773
IGC50 : 4.015
LC50FM : 4.273
LC50DM : 5.148
NR-AR : 0.088
NR-AR-LBD: 0.011
NR-AhR : 0.652
NR-Aromatase : 0.03
NR-ER : 0.478
NR-ER-LBD : 0.009
NR-PPAR-gamma : 0.014
SR-ARE : 0.498
SR-ATAD5 : 0.823
SR-HSE : 0.316
SR-MMP : 0.121
SR-p53 : 0.704
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 4
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 3
EXCRETION
CL : 11.451
t1/2 : 0.6
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