Canonical Smiles : COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)C(=O)O)O)O)O
Inchi Key : UMBVLOHYPOQARY-SXFAUFNYSA-N
IUPAC : (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
Pubchem ID : 71316927
Smiles : COc1ccc(-c2coc3cc(OC4OC(C(=O)O)C(O)C(O)C4O)ccc3c2=O)cc1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 444.11
Volume : 419.016
Density : 1.06
nHA : 10
nHD : 4
nRot : 5
nRing : 4
Max Ring : 10
nHet: 10
fChar : 0
nRig : 25
Flexibility : 0.2
Stereo Centers : 5
TPSA : 155.89
logS : -4.206
logP: 1.246
logD7.4 : 1.891
ABSORPTION
Caco-2 Permeability : -6.376
MDCK Permeability : 0.0000594839
Pgp-inhibitor : 0
Pgp-substrate : 0.117
HIA : 0.441
F20% : 0.008
F30% : 0.97
DISTRIBUTION
PPB : 0.798394
VD : 0.5
BBB Penetration : 0.13
Fu : 0.0946761
METABOLISM
CYP 1A2 inhibitor : 0.063
CYP 1A2 substrate : 0.058
CYP 2C19 inhibitor : 0.061
CYP 2C19 substrate : 0.058
CYP 2C9 inhibitor : 0.011
CYP 2C9 substrate : 0.854
CYP 2D6 inhibitor : 0.099
CYP 2D6 substrate : 0.493
CYP 3A4 inhibitor : 0.022
CYP 3A4 substrate : 0.014
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MEDICINAL CHEMISTRY
QED : 0.443
SAscore : 3.662
Fsp : 0.273
MCE-18 : 83.929
NPscore : 1.149
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.076
H-HT : 0.366
DILI : 0.971
AMES Toxicity : 0.009
Rat Oral Acute Toxicity : 0.38
FDAMDD : 0.012
Skin Sensitization : 0.042
Carcinogencity : 0.822
Eye Corrosion : 0.003
Eye Irritation : 0.009
Respiratory Toxicity : 0.031
Bioconcentration Factor : 0.554
IGC50 : 3.778
LC50FM : 4.411
LC50DM : 5.459
NR-AR : 0.577
NR-AR-LBD: 0.111
NR-AhR : 0.479
NR-Aromatase : 0.382
NR-ER : 0.271
NR-ER-LBD : 0.024
NR-PPAR-gamma : 0.82
SR-ARE : 0.258
SR-ATAD5 : 0.184
SR-HSE : 0.02
SR-MMP : 0.149
SR-p53 : 0.603
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 0.931
t1/2 : 0.431
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