Canonical Smiles : C1C(C(OC2=C1C(=CC3=C2C(CC(=O)O3)C4=CC(=C(C=C4)O)O)O)C5=CC(=C(C=C5)O)O)O
Inchi Key : LKCOZWLUAKSRQM-UMAWSMADSA-N
IUPAC : (2R,3R,10R)-2,10-bis(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4,9,10-tetrahydro-2H-pyrano[2,3-f]chromen-8-one
Pubchem ID : 442675
Smiles : C1C(C(OC2=C1C(=CC3=C2C(CC(=O)O3)C4=CC(=C(C=C4)O)O)O)C5=CC(=C(C=C5)O)O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 452.11
Volume : 433.625
Density : 1.043
nHA : 9
nHD : 6
nRot : 2
nRing : 5
Max Ring : 14
nHet: 9
fChar : 0
nRig : 29
Flexibility : 0.069
Stereo Centers : 3
TPSA : 156.91
logS : -4.052
logP: 2.536
logD7.4 : 2.282
ABSORPTION
Caco-2 Permeability : -6.075
MDCK Permeability : 0.00000572518
Pgp-inhibitor : 0.009
Pgp-substrate : 0.019
HIA : 0.049
F20% : 0.963
F30% : 0.992
DISTRIBUTION
PPB : 0.933433
VD : 0.46
BBB Penetration : 0.012
Fu : 0.04945
METABOLISM
CYP 1A2 inhibitor : 0.035
CYP 1A2 substrate : 0.095
CYP 2C19 inhibitor : 0.042
CYP 2C19 substrate : 0.054
CYP 2C9 inhibitor : 0.658
CYP 2C9 substrate : 0.868
CYP 2D6 inhibitor : 0.027
CYP 2D6 substrate : 0.228
CYP 3A4 inhibitor : 0.139
CYP 3A4 substrate : 0.565
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MEDICINAL CHEMISTRY
QED : 0.195
SAscore : 4.001
Fsp : 0.208
MCE-18 : 100.345
NPscore : 1.713
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 1
ALARM NMR Rule : 3
BMS Rule : 1
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.02
H-HT : 0.028
DILI : 0.508
AMES Toxicity : 0.43
Rat Oral Acute Toxicity : 0.874
FDAMDD : 0.915
Skin Sensitization : 0.947
Carcinogencity : 0.091
Eye Corrosion : 0.003
Eye Irritation : 0.887
Respiratory Toxicity : 0.051
Bioconcentration Factor : 1.005
IGC50 : 4.903
LC50FM : 6.28
LC50DM : 6.285
NR-AR : 0.006
NR-AR-LBD: 0.079
NR-AhR : 0.51
NR-Aromatase : 0.627
NR-ER : 0.654
NR-ER-LBD : 0.859
NR-PPAR-gamma : 0.957
SR-ARE : 0.305
SR-ATAD5 : 0.014
SR-HSE : 0.812
SR-MMP : 0.875
SR-p53 : 0.43
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 8
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 17.868
t1/2 : 0.767
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