Canonical Smiles : Coc1=Cc2=C(C=C1)Oc(C2Co)C3=C(C=C(C(=C3)O)C=Cc=O)Oc
Inchi Key : Uyqoltujesfusw-Zlsgjycmsa-N
IUPAC : (E)-3-[2-Hydroxy-4-[(2R,3R)-3-(Hydroxymethyl)-5-Methoxy-2,3-Dihydro-1-Benzofuran-2-Yl]-5-Methoxyphenyl]Prop-2-Enal
Pubchem ID : 6438693
Smiles : COc1ccc2c(c1)C(CO)C(=c1cc(O)c(=CCC=O)cc1OC)O2
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 356.13
Volume : 360.456
Density : 0.988
nHA : 6
nHD : 2
nRot : 5
nRing : 3
Max Ring : 9
nHet: 6
fChar : 0
nRig : 19
Flexibility : 0.263
Stereo Centers : 1
TPSA : 85.22
logS : -3.772
logP: 2.042
logD7.4 : 2.282
ABSORPTION
Caco-2 Permeability : -4.854
MDCK Permeability : 0.0000110455
Pgp-inhibitor : 0.006
Pgp-substrate : 0.03
HIA : 0.01
F20% : 0.097
F30% : 0.01
DISTRIBUTION
PPB : 0.782773
VD : 1.004
BBB Penetration : 0.063
Fu : 0.107875
METABOLISM
CYP 1A2 inhibitor : 0.935
CYP 1A2 substrate : 0.503
CYP 2C19 inhibitor : 0.056
CYP 2C19 substrate : 0.643
CYP 2C9 inhibitor : 0.068
CYP 2C9 substrate : 0.871
CYP 2D6 inhibitor : 0.379
CYP 2D6 substrate : 0.674
CYP 3A4 inhibitor : 0.44
CYP 3A4 substrate : 0.614
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MEDICINAL CHEMISTRY
QED : 0.779
SAscore : 4.013
Fsp : 0.25
MCE-18 : 55.44
NPscore : 0.98
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.018
H-HT : 0.357
DILI : 0.239
AMES Toxicity : 0.581
Rat Oral Acute Toxicity : 0.46
FDAMDD : 0.933
Skin Sensitization : 0.951
Carcinogencity : 0.85
Eye Corrosion : 0.004
Eye Irritation : 0.292
Respiratory Toxicity : 0.864
Bioconcentration Factor : 0.698
IGC50 : 4.424
LC50FM : 5.181
LC50DM : 5.622
NR-AR : 0.016
NR-AR-LBD: 0.125
NR-AhR : 0.938
NR-Aromatase : 0.801
NR-ER : 0.377
NR-ER-LBD : 0.206
NR-PPAR-gamma : 0.697
SR-ARE : 0.787
SR-ATAD5 : 0.488
SR-HSE : 0.698
SR-MMP : 0.916
SR-p53 : 0.905
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 5
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 2
EXCRETION
CL : 10.711
t1/2 : 0.514
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