Canonical Smiles : C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O
Inchi Key : JBFOLLJCGUCDQP-ZFORQUDYSA-N
IUPAC : (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
Pubchem ID : 5319484
Smiles : C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 446.08
Volume : 410.511
Density : 1.087
nHA : 11
nHD : 6
nRot : 4
nRing : 4
Max Ring : 10
nHet: 11
fChar : 0
nRig : 25
Flexibility : 0.16
Stereo Centers : 5
TPSA : 187.12
logS : -4.04
logP: 1.175
logD7.4 : 1.17
ABSORPTION
Caco-2 Permeability : -6.376
MDCK Permeability : 0.0000329695
Pgp-inhibitor : 0
Pgp-substrate : 0.746
HIA : 0.74
F20% : 0.518
F30% : 0.999
DISTRIBUTION
PPB : 0.888985
VD : 0.564
BBB Penetration : 0.032
Fu : 0.0819415
METABOLISM
CYP 1A2 inhibitor : 0.06
CYP 1A2 substrate : 0.03
CYP 2C19 inhibitor : 0.033
CYP 2C19 substrate : 0.046
CYP 2C9 inhibitor : 0.009
CYP 2C9 substrate : 0.603
CYP 2D6 inhibitor : 0.013
CYP 2D6 substrate : 0.15
CYP 3A4 inhibitor : 0.028
CYP 3A4 substrate : 0.006
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MEDICINAL CHEMISTRY
QED : 0.32
SAscore : 3.874
Fsp : 0.238
MCE-18 : 88
NPscore : 1.728
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.028
H-HT : 0.173
DILI : 0.975
AMES Toxicity : 0.036
Rat Oral Acute Toxicity : 0.051
FDAMDD : 0.009
Skin Sensitization : 0.034
Carcinogencity : 0.56
Eye Corrosion : 0.003
Eye Irritation : 0.01
Respiratory Toxicity : 0.06
Bioconcentration Factor : 0.551
IGC50 : 3.77
LC50FM : 4.29
LC50DM : 5.051
NR-AR : 0.016
NR-AR-LBD: 0.294
NR-AhR : 0.803
NR-Aromatase : 0.819
NR-ER : 0.323
NR-ER-LBD : 0.037
NR-PPAR-gamma : 0.957
SR-ARE : 0.274
SR-ATAD5 : 0.357
SR-HSE : 0.238
SR-MMP : 0.256
SR-p53 : 0.677
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 1.194
t1/2 : 0.715
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