Canonical Smiles : CC1C(C(C(C(O1)OC2C(C3=C(C=C(C=C3OC2C4=CC(=C(C(=C4)O)O)O)O)O)O)O)O)O
Inchi Key : FSGNSYZESMMQHF-PKFZRYOSSA-N
IUPAC : 3-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-4,5,7-triol
Pubchem ID : 44257158
Smiles : CC1OC(OC2C(O)c3c(O)cc(O)cc3OC2c2cc(O)c(O)c(O)c2)C(O)C(O)C1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 468.13
Volume : 427.21
Density : 1.096
nHA : 12
nHD : 9
nRot : 3
nRing : 4
Max Ring : 10
nHet: 12
fChar : 0
nRig : 23
Flexibility : 0.13
Stereo Centers : 8
TPSA : 209.76
logS : -3.078
logP: -0.806
logD7.4 : 0.287
ABSORPTION
Caco-2 Permeability : -6.563
MDCK Permeability : 0.0000108126
Pgp-inhibitor : 0.002
Pgp-substrate : 0.323
HIA : 0.886
F20% : 0.179
F30% : 0.999
DISTRIBUTION
PPB : 0.870241
VD : 0.584
BBB Penetration : 0.14
Fu : 0.164862
METABOLISM
CYP 1A2 inhibitor : 0.008
CYP 1A2 substrate : 0.037
CYP 2C19 inhibitor : 0.013
CYP 2C19 substrate : 0.055
CYP 2C9 inhibitor : 0.006
CYP 2C9 substrate : 0.419
CYP 2D6 inhibitor : 0.005
CYP 2D6 substrate : 0.184
CYP 3A4 inhibitor : 0.017
CYP 3A4 substrate : 0.044
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MEDICINAL CHEMISTRY
QED : 0.263
SAscore : 4.61
Fsp : 0.429
MCE-18 : 98.933
NPscore : 2.363
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 1
ALARM NMR Rule : 2
BMS Rule : 1
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.023
H-HT : 0.108
DILI : 0.444
AMES Toxicity : 0.38
Rat Oral Acute Toxicity : 0.096
FDAMDD : 0.022
Skin Sensitization : 0.752
Carcinogencity : 0.032
Eye Corrosion : 0.003
Eye Irritation : 0.032
Respiratory Toxicity : 0.035
Bioconcentration Factor : 0.918
IGC50 : 3.886
LC50FM : 4.167
LC50DM : 5.545
NR-AR : 0.028
NR-AR-LBD: 0.56
NR-AhR : 0.806
NR-Aromatase : 0.774
NR-ER : 0.341
NR-ER-LBD : 0.612
NR-PPAR-gamma : 0.928
SR-ARE : 0.179
SR-ATAD5 : 0.321
SR-HSE : 0.884
SR-MMP : 0.899
SR-p53 : 0.463
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 10
Non Biodegradable Rule : 2
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 2
EXCRETION
CL : 3.091
t1/2 : 0.64
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