Canonical Smiles : COC1=C2C(=C3C(=C1)C=CC(=O)O3)C=CO2
Inchi Key : DLCJNIBLOSKIQW-UHFFFAOYSA-N
IUPAC : 6-methoxyfuro[2,3-h]chromen-2-one
Pubchem ID : 108104
Smiles : COc1cc2ccc(=O)oc2c2ccoc12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 216.04
Volume : 209.781
Density : 1.03
nHA : 4
nHD : 0
nRot : 1
nRing : 3
Max Ring : 13
nHet: 4
fChar : 0
nRig : 16
Flexibility : 0.062
Stereo Centers : 0
TPSA : 52.58
logS : -3.557
logP: 1.971
logD7.4 : 2.324
ABSORPTION
Caco-2 Permeability : -4.756
MDCK Permeability : 0.0000318676
Pgp-inhibitor : 0.005
Pgp-substrate : 0.018
HIA : 0.009
F20% : 0.01
F30% : 0.958
DISTRIBUTION
PPB : 0.796863
VD : 0.917
BBB Penetration : 0.049
Fu : 0.149143
METABOLISM
CYP 1A2 inhibitor : 0.988
CYP 1A2 substrate : 0.905
CYP 2C19 inhibitor : 0.547
CYP 2C19 substrate : 0.095
CYP 2C9 inhibitor : 0.273
CYP 2C9 substrate : 0.809
CYP 2D6 inhibitor : 0.803
CYP 2D6 substrate : 0.785
CYP 3A4 inhibitor : 0.805
CYP 3A4 substrate : 0.2
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MEDICINAL CHEMISTRY
QED : 0.586
SAscore : 2.505
Fsp : 0.083
MCE-18 : 15
NPscore : 1.324
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.008
H-HT : 0.844
DILI : 0.965
AMES Toxicity : 0.308
Rat Oral Acute Toxicity : 0.382
FDAMDD : 0.236
Skin Sensitization : 0.185
Carcinogencity : 0.906
Eye Corrosion : 0.007
Eye Irritation : 0.081
Respiratory Toxicity : 0.93
Bioconcentration Factor : 1.323
IGC50 : 3.435
LC50FM : 4.219
LC50DM : 4.62
NR-AR : 0.155
NR-AR-LBD: 0.009
NR-AhR : 0.938
NR-Aromatase : 0.778
NR-ER : 0.158
NR-ER-LBD : 0.007
NR-PPAR-gamma : 0.177
SR-ARE : 0.142
SR-ATAD5 : 0.288
SR-HSE : 0.025
SR-MMP : 0.201
SR-p53 : 0.633
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 : 2
EXCRETION
CL : 12.973
t1/2 : 0.759
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