Canonical Smiles : COC1=C(C=CC(=C1)C=CC=O)OC(C2=CC(=C(C=C2)O)OC)C(CO)O
Inchi Key : BDSGWLXVKZGWLR-RVIJTXJMSA-N
IUPAC : (E)-3-[4-[(1S,2R)-2,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propoxy]-3-methoxyphenyl]prop-2-enal
Pubchem ID : 102203089
Smiles : COc1cc(C(Oc2ccc(C=CC=O)cc2OC)C(O)CO)ccc1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 374.14
Volume : 377.803
Density : 0.99
nHA : 7
nHD : 3
nRot : 9
nRing : 2
Max Ring : 6
nHet: 7
fChar : 0
nRig : 14
Flexibility : 0.643
Stereo Centers : 2
TPSA : 105.45
logS : -3.254
logP: 1.679
logD7.4 : 2.168
ABSORPTION
Caco-2 Permeability : -5.188
MDCK Permeability : 0.00000772069
Pgp-inhibitor : 0.01
Pgp-substrate : 0.01
HIA : 0.257
F20% : 0.007
F30% : 0.14
DISTRIBUTION
PPB : 0.945043
VD : 0.912
BBB Penetration : 0.818
Fu : 0.0573578
METABOLISM
CYP 1A2 inhibitor : 0.061
CYP 1A2 substrate : 0.434
CYP 2C19 inhibitor : 0.046
CYP 2C19 substrate : 0.713
CYP 2C9 inhibitor : 0.05
CYP 2C9 substrate : 0.836
CYP 2D6 inhibitor : 0.016
CYP 2D6 substrate : 0.881
CYP 3A4 inhibitor : 0.146
CYP 3A4 substrate : 0.622
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MEDICINAL CHEMISTRY
QED : 0.456
SAscore : 3.273
Fsp : 0.25
MCE-18 : 28
NPscore : 1.116
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 4
BMS Rule : 1
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.075
H-HT : 0.179
DILI : 0.134
AMES Toxicity : 0.532
Rat Oral Acute Toxicity : 0.466
FDAMDD : 0.176
Skin Sensitization : 0.821
Carcinogencity : 0.785
Eye Corrosion : 0.003
Eye Irritation : 0.033
Respiratory Toxicity : 0.931
Bioconcentration Factor : 1.03
IGC50 : 4.746
LC50FM : 6.121
LC50DM : 6.415
NR-AR : 0.075
NR-AR-LBD: 0.172
NR-AhR : 0.199
NR-Aromatase : 0.546
NR-ER : 0.125
NR-ER-LBD : 0.011
NR-PPAR-gamma : 0.121
SR-ARE : 0.327
SR-ATAD5 : 0.186
SR-HSE : 0.333
SR-MMP : 0.498
SR-p53 : 0.692
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 9
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 3
EXCRETION
CL : 7.358
t1/2 : 0.746
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