Canonical Smiles : COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C=C3)O)OC)C=CCO
Inchi Key : KUSXBOZNRPQEON-ONEGZZNKSA-N
IUPAC : 4-[3-(hydroxymethyl)-5-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol
Pubchem ID : 5372367
Smiles : COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C=C3)O)OC)C=CCO
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 358.14
Volume : 363.093
Density : 0.986
nHA : 6
nHD : 3
nRot : 6
nRing : 3
Max Ring : 9
nHet: 6
fChar : 0
nRig : 17
Flexibility : 0.353
Stereo Centers : 2
TPSA : 88.38
logS : -3.487
logP: 1.842
logD7.4 : 2.36
ABSORPTION
Caco-2 Permeability : -4.828
MDCK Permeability : 0.0000114324
Pgp-inhibitor : 0.535
Pgp-substrate : 0.008
HIA : 0.017
F20% : 0.003
F30% : 0.005
DISTRIBUTION
PPB : 0.939476
VD : 0.865
BBB Penetration : 0.438
Fu : 0.0752066
METABOLISM
CYP 1A2 inhibitor : 0.056
CYP 1A2 substrate : 0.699
CYP 2C19 inhibitor : 0.031
CYP 2C19 substrate : 0.784
CYP 2C9 inhibitor : 0.088
CYP 2C9 substrate : 0.734
CYP 2D6 inhibitor : 0.018
CYP 2D6 substrate : 0.835
CYP 3A4 inhibitor : 0.549
CYP 3A4 substrate : 0.843
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MEDICINAL CHEMISTRY
QED : 0.736
SAscore : 3.429
Fsp : 0.3
MCE-18 : 56.769
NPscore : 1.978
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 : 0.053
H-HT : 0.528
DILI : 0.077
AMES Toxicity : 0.139
Rat Oral Acute Toxicity : 0.244
FDAMDD : 0.834
Skin Sensitization : 0.932
Carcinogencity : 0.332
Eye Corrosion : 0.003
Eye Irritation : 0.016
Respiratory Toxicity : 0.302
Bioconcentration Factor : 1.008
IGC50 : 3.748
LC50FM : 5.101
LC50DM : 5.441
NR-AR : 0.185
NR-AR-LBD: 0.095
NR-AhR : 0.818
NR-Aromatase : 0.8
NR-ER : 0.177
NR-ER-LBD : 0.01
NR-PPAR-gamma : 0.53
SR-ARE : 0.464
SR-ATAD5 : 0.362
SR-HSE : 0.632
SR-MMP : 0.689
SR-p53 : 0.851
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 6
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 8.805
t1/2 : 0.685
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