Canonical Smiles : C1C(OC2=C(C1=O)C=CC(=C2)O)C3=CC(=C(C=C3)O)OC4C(C(C(C(O4)CO)O)O)O
Inchi Key : DYRDBDVHLCRXAE-GCDPEQLBSA-N
IUPAC : 7-hydroxy-2-[4-hydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one
Pubchem ID : 42607822
Smiles : O=C1CC(c2ccc(O)c(OC3OC(CO)C(O)C(O)C3O)c2)Oc2cc(O)ccc21
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 434.12
Volume : 406.993
Density : 1.067
nHA : 10
nHD : 6
nRot : 4
nRing : 4
Max Ring : 10
nHet: 10
fChar : 0
nRig : 24
Flexibility : 0.167
Stereo Centers : 6
TPSA : 166.14
logS : -3.767
logP: -0.368
logD7.4 : 0.918
ABSORPTION
Caco-2 Permeability : -6.384
MDCK Permeability : 0.0000202733
Pgp-inhibitor : 0.002
Pgp-substrate : 0.435
HIA : 0.805
F20% : 0.03
F30% : 0.998
DISTRIBUTION
PPB : 0.772718
VD : 0.49
BBB Penetration : 0.631
Fu : 0.225298
METABOLISM
CYP 1A2 inhibitor : 0.024
CYP 1A2 substrate : 0.04
CYP 2C19 inhibitor : 0.025
CYP 2C19 substrate : 0.073
CYP 2C9 inhibitor : 0.009
CYP 2C9 substrate : 0.742
CYP 2D6 inhibitor : 0.035
CYP 2D6 substrate : 0.301
CYP 3A4 inhibitor : 0.037
CYP 3A4 substrate : 0.141
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MEDICINAL CHEMISTRY
QED : 0.385
SAscore : 4.012
Fsp : 0.381
MCE-18 : 87.069
NPscore : 2.172
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 1
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.014
H-HT : 0.132
DILI : 0.836
AMES Toxicity : 0.536
Rat Oral Acute Toxicity : 0.378
FDAMDD : 0.02
Skin Sensitization : 0.093
Carcinogencity : 0.823
Eye Corrosion : 0.003
Eye Irritation : 0.015
Respiratory Toxicity : 0.033
Bioconcentration Factor : 0.746
IGC50 : 4.644
LC50FM : 6
LC50DM : 5.64
NR-AR : 0.018
NR-AR-LBD: 0.478
NR-AhR : 0.75
NR-Aromatase : 0.352
NR-ER : 0.255
NR-ER-LBD : 0.009
NR-PPAR-gamma : 0.848
SR-ARE : 0.465
SR-ATAD5 : 0.41
SR-HSE : 0.494
SR-MMP : 0.711
SR-p53 : 0.558
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 7
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 7.591
t1/2 : 0.485
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