Canonical Smiles : Cc1C(C(C(C(O1)Oc2C(Oc3=Cc(=Cc(=C3C2=O)O)O)C4=Cc=C(C=C4)O)O)O)O
Inchi Key : Vqupqwgkorwzii-Uhfffaoysa-N
IUPAC : 5,7-Dihydroxy-2-(4-Hydroxyphenyl)-3-(3,4,5-Trihydroxy-6-Methyloxan-2-Yl)Oxy-2,3-Dihydrochromen-4-One
Pubchem ID : 12309470
Smiles : CC1OC(OC2C(=O)c3c(O)cc(O)cc3OC2c2ccc(O)cc2)C(O)C(O)C1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 434.12
Volume : 406.993
Density : 1.067
nHA : 10
nHD : 6
nRot : 3
nRing : 4
Max Ring : 10
nHet: 10
fChar : 0
nRig : 24
Flexibility : 0.125
Stereo Centers : 7
TPSA : 166.14
logS : -3.908
logP: 0.438
logD7.4 : 1.411
ABSORPTION
Caco-2 Permeability : -6.402
MDCK Permeability : 0.00000883918
Pgp-inhibitor : 0.002
Pgp-substrate : 0.027
HIA : 0.689
F20% : 0.017
F30% : 0.995
DISTRIBUTION
PPB : 0.92585
VD : 0.714
BBB Penetration : 0.069
Fu : 0.123927
METABOLISM
CYP 1A2 inhibitor : 0.027
CYP 1A2 substrate : 0.06
CYP 2C19 inhibitor : 0.035
CYP 2C19 substrate : 0.064
CYP 2C9 inhibitor : 0.019
CYP 2C9 substrate : 0.875
CYP 2D6 inhibitor : 0.138
CYP 2D6 substrate : 0.249
CYP 3A4 inhibitor : 0.237
CYP 3A4 substrate : 0.174
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MEDICINAL CHEMISTRY
QED : 0.396
SAscore : 4.235
Fsp : 0.381
MCE-18 : 90.552
NPscore : 2.422
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.012
H-HT : 0.094
DILI : 0.952
AMES Toxicity : 0.582
Rat Oral Acute Toxicity : 0.099
FDAMDD : 0.01
Skin Sensitization : 0.083
Carcinogencity : 0.523
Eye Corrosion : 0.003
Eye Irritation : 0.028
Respiratory Toxicity : 0.031
Bioconcentration Factor : 0.795
IGC50 : 4.515
LC50FM : 5.689
LC50DM : 5.865
NR-AR : 0.01
NR-AR-LBD: 0.499
NR-AhR : 0.888
NR-Aromatase : 0.367
NR-ER : 0.281
NR-ER-LBD : 0.699
NR-PPAR-gamma : 0.772
SR-ARE : 0.42
SR-ATAD5 : 0.591
SR-HSE : 0.839
SR-MMP : 0.899
SR-p53 : 0.793
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 7
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 2.144
t1/2 : 0.306
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