Canonical Smiles : Coc1=C(C=Cc(=C1)C2C(C(C(O2)C3=Cc(=C(C=C3)O)Oc)Co)Co)O
Inchi Key : Nydzrkzvflltlo-Nsmlzsopsa-N
IUPAC : 4-[(2R,3S,4S,5R)-5-(4-Hydroxy-3-Methoxyphenyl)-3,4-Bis(Hydroxymethyl)Oxolan-2-Yl]-2-Methoxyphenol
Pubchem ID : 9976812
Smiles : COc1cc(C2OC(c3ccc(O)c(OC)c3)C(CO)C2CO)ccc1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 376.15
Volume : 374.52
Density : 1.004
nHA : 7
nHD : 4
nRot : 6
nRing : 3
Max Ring : 6
nHet: 7
fChar : 0
nRig : 17
Flexibility : 0.353
Stereo Centers : 4
TPSA : 108.61
logS : -3.423
logP: 1.044
logD7.4 : 1.84
ABSORPTION
Caco-2 Permeability : -5.157
MDCK Permeability : 0.0000097007
Pgp-inhibitor : 0.001
Pgp-substrate : 0.008
HIA : 0.589
F20% : 0.027
F30% : 0.022
DISTRIBUTION
PPB : 0.749976
VD : 1.607
BBB Penetration : 0.175
Fu : 0.11252
METABOLISM
CYP 1A2 inhibitor : 0.044
CYP 1A2 substrate : 0.8
CYP 2C19 inhibitor : 0.034
CYP 2C19 substrate : 0.699
CYP 2C9 inhibitor : 0.109
CYP 2C9 substrate : 0.773
CYP 2D6 inhibitor : 0.106
CYP 2D6 substrate : 0.873
CYP 3A4 inhibitor : 0.592
CYP 3A4 substrate : 0.43
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MEDICINAL CHEMISTRY
QED : 0.612
SAscore : 3.674
Fsp : 0.4
MCE-18 : 62.429
NPscore : 1.135
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.028
H-HT : 0.251
DILI : 0.07
AMES Toxicity : 0.184
Rat Oral Acute Toxicity : 0.226
FDAMDD : 0.044
Skin Sensitization : 0.188
Carcinogencity : 0.138
Eye Corrosion : 0.003
Eye Irritation : 0.022
Respiratory Toxicity : 0.072
Bioconcentration Factor : 1.218
IGC50 : 4.479
LC50FM : 4.253
LC50DM : 5.36
NR-AR : 0.431
NR-AR-LBD: 0.142
NR-AhR : 0.269
NR-Aromatase : 0.765
NR-ER : 0.15
NR-ER-LBD : 0.154
NR-PPAR-gamma : 0.037
SR-ARE : 0.369
SR-ATAD5 : 0.295
SR-HSE : 0.629
SR-MMP : 0.766
SR-p53 : 0.633
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 12.367
t1/2 : 0.773
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