Canonical Smiles : C1=Cc(=C(C=C1C2C(C(C3=C(C=C(C=C3O2)O)O)O)O)O)O
Inchi Key : Sbzwtshafilote-Qlfbsqmisa-N
IUPAC : (2R,3S,4R)-2-(3,4-Dihydroxyphenyl)-3,4-Dihydro-2H-Chromene-3,4,5,7-Tetrol
Pubchem ID : 155206
Smiles : Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 306.07
Volume : 288.04
Density : 1.063
nHA : 7
nHD : 6
nRot : 1
nRing : 3
Max Ring : 10
nHet: 7
fChar : 0
nRig : 17
Flexibility : 0.059
Stereo Centers : 3
TPSA : 130.61
logS : -3.174
logP: 0.021
logD7.4 : 0.687
ABSORPTION
Caco-2 Permeability : -6.27
MDCK Permeability : 0.00000392244
Pgp-inhibitor : 0.003
Pgp-substrate : 0.002
HIA : 0.213
F20% : 0.828
F30% : 0.995
DISTRIBUTION
PPB : 0.890885
VD : 0.666
BBB Penetration : 0.049
Fu : 0.128419
METABOLISM
CYP 1A2 inhibitor : 0.059
CYP 1A2 substrate : 0.099
CYP 2C19 inhibitor : 0.028
CYP 2C19 substrate : 0.059
CYP 2C9 inhibitor : 0.093
CYP 2C9 substrate : 0.859
CYP 2D6 inhibitor : 0.098
CYP 2D6 substrate : 0.29
CYP 3A4 inhibitor : 0.083
CYP 3A4 substrate : 0.137
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MEDICINAL CHEMISTRY
QED : 0.434
SAscore : 3.647
Fsp : 0.2
MCE-18 : 63.333
NPscore : 2.354
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 1
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.033
H-HT : 0.053
DILI : 0.265
AMES Toxicity : 0.555
Rat Oral Acute Toxicity : 0.199
FDAMDD : 0.032
Skin Sensitization : 0.884
Carcinogencity : 0.042
Eye Corrosion : 0.003
Eye Irritation : 0.557
Respiratory Toxicity : 0.053
Bioconcentration Factor : 0.909
IGC50 : 4.116
LC50FM : 4.409
LC50DM : 5.553
NR-AR : 0.016
NR-AR-LBD: 0.253
NR-AhR : 0.869
NR-Aromatase : 0.531
NR-ER : 0.541
NR-ER-LBD : 0.855
NR-PPAR-gamma : 0.291
SR-ARE : 0.314
SR-ATAD5 : 0.029
SR-HSE : 0.864
SR-MMP : 0.875
SR-p53 : 0.408
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 9
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 13.397
t1/2 : 0.763
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