Canonical Smiles : C1=CC(=CC(=C1)OC2C(C(C(C(O2)CO)O)O)O)C3=CC(=O)C4=C(O3)C5=C(C=C4)OC=C5
Inchi Key : DJCDSGSDGQRCIB-DFWZABSKSA-N
IUPAC : 2-[3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]furo[2,3-h]chromen-4-one
Pubchem ID : 44257566
Smiles : O=c1cc(-c2cccc(OC3OC(CO)C(O)C(O)C3O)c2)oc2c1ccc1occc12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 440.11
Volume : 418.966
Density : 1.05
nHA : 9
nHD : 4
nRot : 4
nRing : 5
Max Ring : 13
nHet: 9
fChar : 0
nRig : 28
Flexibility : 0.143
Stereo Centers : 5
TPSA : 142.73
logS : -3.925
logP: 1.989
logD7.4 : 2.41
ABSORPTION
Caco-2 Permeability : -5.466
MDCK Permeability : 0.0000457583
Pgp-inhibitor : 0.005
Pgp-substrate : 0.198
HIA : 0.79
F20% : 0.032
F30% : 0.994
DISTRIBUTION
PPB : 0.785309
VD : 1.327
BBB Penetration : 0.175
Fu : 0.123373
METABOLISM
CYP 1A2 inhibitor : 0.107
CYP 1A2 substrate : 0.065
CYP 2C19 inhibitor : 0.033
CYP 2C19 substrate : 0.067
CYP 2C9 inhibitor : 0.039
CYP 2C9 substrate : 0.571
CYP 2D6 inhibitor : 0.031
CYP 2D6 substrate : 0.581
CYP 3A4 inhibitor : 0.042
CYP 3A4 substrate : 0.072
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MEDICINAL CHEMISTRY
QED : 0.37
SAscore : 3.886
Fsp : 0.261
MCE-18 : 93.655
NPscore : 1.483
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.02
H-HT : 0.163
DILI : 0.969
AMES Toxicity : 0.442
Rat Oral Acute Toxicity : 0.553
FDAMDD : 0.042
Skin Sensitization : 0.043
Carcinogencity : 0.938
Eye Corrosion : 0.003
Eye Irritation : 0.01
Respiratory Toxicity : 0.112
Bioconcentration Factor : 0.985
IGC50 : 4.3
LC50FM : 5.734
LC50DM : 5.661
NR-AR : 0.043
NR-AR-LBD: 0.032
NR-AhR : 0.906
NR-Aromatase : 0.933
NR-ER : 0.236
NR-ER-LBD : 0.021
NR-PPAR-gamma : 0.523
SR-ARE : 0.592
SR-ATAD5 : 0.398
SR-HSE : 0.244
SR-MMP : 0.371
SR-p53 : 0.728
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 3
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 2.12
t1/2 : 0.181
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