Canonical Smiles : CC=C(C)C(=O)OC1C(OC2=C1C3=C(C=C2)C=CC(=O)O3)C(C)(C)OC(=O)C(=CC)C
Inchi Key : RVGGCRQPGKFZDS-AKRYRNCVSA-N
IUPAC : [(8S,9R)-8-[2-[(Z)-2-methylbut-2-enoyl]oxypropan-2-yl]-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] (Z)-2-methylbut-2-enoate
Pubchem ID : 5281371
Smiles : CC=C(C)C(=O)OC1c2c(ccc3ccc(=O)oc23)OC1C(C)(C)OC(=O)C(C)=CC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 426.17
Volume : 435.794
Density : 0.978
nHA : 7
nHD : 0
nRot : 7
nRing : 3
Max Ring : 13
nHet: 7
fChar : 0
nRig : 20
Flexibility : 0.35
Stereo Centers : 2
TPSA : 92.04
logS : -3.877
logP: 3.755
logD7.4 : 3.145
ABSORPTION
Caco-2 Permeability : -4.755
MDCK Permeability : 0.0000214504
Pgp-inhibitor : 0.999
Pgp-substrate : 0
HIA : 0.019
F20% : 0.107
F30% : 0.989
DISTRIBUTION
PPB : 0.815147
VD : 1.884
BBB Penetration : 0.012
Fu : 0.072497
METABOLISM
CYP 1A2 inhibitor : 0.238
CYP 1A2 substrate : 0.934
CYP 2C19 inhibitor : 0.9
CYP 2C19 substrate : 0.265
CYP 2C9 inhibitor : 0.912
CYP 2C9 substrate : 0.19
CYP 2D6 inhibitor : 0.896
CYP 2D6 substrate : 0.236
CYP 3A4 inhibitor : 0.933
CYP 3A4 substrate : 0.617
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MEDICINAL CHEMISTRY
QED : 0.398
SAscore : 4.067
Fsp : 0.375
MCE-18 : 71.788
NPscore : 1.986
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.011
H-HT : 0.963
DILI : 0.883
AMES Toxicity : 0.085
Rat Oral Acute Toxicity : 0.101
FDAMDD : 0.388
Skin Sensitization : 0.307
Carcinogencity : 0.528
Eye Corrosion : 0.003
Eye Irritation : 0.023
Respiratory Toxicity : 0.146
Bioconcentration Factor : 1.017
IGC50 : 4.197
LC50FM : 6.234
LC50DM : 5.607
NR-AR : 0.01
NR-AR-LBD: 0.01
NR-AhR : 0.818
NR-Aromatase : 0.942
NR-ER : 0.065
NR-ER-LBD : 0.39
NR-PPAR-gamma : 0.087
SR-ARE : 0.427
SR-ATAD5 : 0.048
SR-HSE : 0.056
SR-MMP : 0.459
SR-p53 : 0.891
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 2
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 6.292
t1/2 : 0.606
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