Canonical Smiles : CC(=CCC1=CC(=C(C=C1O)O)C2=C(C3=C(O2)C(=C(C=C3)O)CC=C(C)C)C=O)C
Inchi Key : GBTONDTVKHYEIR-UHFFFAOYSA-N
IUPAC : 2-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-6-hydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-3-carbaldehyde
Pubchem ID : 10024310
Smiles : CC(C)=CCc1cc(-c2oc3c(CC=C(C)C)c(O)ccc3c2C=O)c(O)cc1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 406.18
Volume : 432.873
Density : 0.938
nHA : 5
nHD : 3
nRot : 6
nRing : 3
Max Ring : 9
nHet: 5
fChar : 0
nRig : 19
Flexibility : 0.316
Stereo Centers : 0
TPSA : 90.9
logS : -3.079
logP: 6.684
logD7.4 : 4.215
ABSORPTION
Caco-2 Permeability : -4.996
MDCK Permeability : 0.0000161341
Pgp-inhibitor : 0.363
Pgp-substrate : 0.201
HIA : 0.018
F20% : 0.964
F30% : 0.894
DISTRIBUTION
PPB : 0.956097
VD : 1.023
BBB Penetration : 0.003
Fu : 0.061321
METABOLISM
CYP 1A2 inhibitor : 0.921
CYP 1A2 substrate : 0.144
CYP 2C19 inhibitor : 0.928
CYP 2C19 substrate : 0.058
CYP 2C9 inhibitor : 0.841
CYP 2C9 substrate : 0.877
CYP 2D6 inhibitor : 0.878
CYP 2D6 substrate : 0.401
CYP 3A4 inhibitor : 0.364
CYP 3A4 substrate : 0.09
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MEDICINAL CHEMISTRY
QED : 0.343
SAscore : 3.257
Fsp : 0.24
MCE-18 : 21
NPscore : 1.782
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.006
H-HT : 0.968
DILI : 0.967
AMES Toxicity : 0.719
Rat Oral Acute Toxicity : 0.132
FDAMDD : 0.757
Skin Sensitization : 0.528
Carcinogencity : 0.363
Eye Corrosion : 0.003
Eye Irritation : 0.793
Respiratory Toxicity : 0.53
Bioconcentration Factor : 1.019
IGC50 : 5.042
LC50FM : 6.486
LC50DM : 6.117
NR-AR : 0.022
NR-AR-LBD: 0.292
NR-AhR : 0.946
NR-Aromatase : 0.926
NR-ER : 0.88
NR-ER-LBD : 0.913
NR-PPAR-gamma : 0.977
SR-ARE : 0.9
SR-ATAD5 : 0.378
SR-HSE : 0.904
SR-MMP : 0.984
SR-p53 : 0.945
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 5
Non Biodegradable Rule : 1
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 3
EXCRETION
CL : 13.119
t1/2 : 0.239
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