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Details of : excavacoumarin B
Canonical Smiles : CC1=CC(OC1=O)CC(=C)C(=O)COC2=CC3=C(C=C2)C=CC(=O)O3
Inchi Key : LOHLQOBARZHDML-UHFFFAOYSA-N
IUPAC : 7-[3-[(4-methyl-5-oxo-2H-furan-2-yl)methyl]-2-oxobut-3-enoxy]chromen-2-one
Pubchem ID : 15463228
Smiles : CC1=CC(OC1=O)CC(=C)C(=O)COC2=CC3=C(C=C2)C=CC(=O)O3
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 340.09
Volume : 340.524
Density : 0.999
nHA : 6
nHD : 1
nRot : 6
nRing : 3
Max Ring : 10
nHet: 6
fChar : 0
nRig : 19
Flexibility : 0.316
Stereo Centers : 0
TPSA : 89.88
logS : -3.351
logP: 2.379
logD7.4 : 2.434
ABSORPTION
Caco-2 Permeability : -4.699
MDCK Permeability : 0.0000172725
Pgp-inhibitor : 0.005
Pgp-substrate : 0.004
HIA : 0.006
F20% : 0.402
F30% : 0.625
DISTRIBUTION
PPB : 0.955512
VD : 0.432
BBB Penetration : 0.006
Fu : 0.0243452
METABOLISM
CYP 1A2 inhibitor : 0.874
CYP 1A2 substrate : 0.586
CYP 2C19 inhibitor : 0.588
CYP 2C19 substrate : 0.059
CYP 2C9 inhibitor : 0.787
CYP 2C9 substrate : 0.777
CYP 2D6 inhibitor : 0.094
CYP 2D6 substrate : 0.837
CYP 3A4 inhibitor : 0.207
CYP 3A4 substrate : 0.26
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MEDICINAL CHEMISTRY
QED : 0.548
SAscore : 3.047
Fsp : 0.158
MCE-18 : 18
NPscore : 0.196
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 2
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.019
H-HT : 0.403
DILI : 0.975
AMES Toxicity : 0.08
Rat Oral Acute Toxicity : 0.608
FDAMDD : 0.45
Skin Sensitization : 0.215
Carcinogencity : 0.893
Eye Corrosion : 0.004
Eye Irritation : 0.013
Respiratory Toxicity : 0.226
Bioconcentration Factor : 0.793
IGC50 : 4.817
LC50FM : 4.979
LC50DM : 4.469
NR-AR : 0.008
NR-AR-LBD: 0.715
NR-AhR : 0.499
NR-Aromatase : 0.331
NR-ER : 0.582
NR-ER-LBD : 0.394
NR-PPAR-gamma : 0.964
SR-ARE : 0.965
SR-ATAD5 : 0.197
SR-HSE : 0.939
SR-MMP : 0.441
SR-p53 : 0.954
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 2
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 4
EXCRETION
CL : 12.528
t1/2 : 0.747
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