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Plant List having: 5-Allyl-3-(4-Allyl-2-Methoxyphenoxymethyl)-2-(4-Hydroxy-3-Methoxyphenyl)-7-Methoxy-2,3-Dihydrobenzofuran | 1 | Pseudodrynari-a coronans |
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Details of : 5-Allyl-3-(4-Allyl-2-Methoxyphenoxymethyl)-2-(4-Hydroxy-3-Methoxyphenyl)-7-Methoxy-2,3-Dihydrobenzofuran
Canonical Smiles : C(C=C)C=1C=C(C2=C(C(C(O2)C2=CC(=C(C=C2)O)OC)COC2=C(C=C(C=C2)CC=C)OC)C1)OC
Inchi Key : UYGQRNGRAZQGAB-UHFFFAOYSA-N
IUPAC :
Pubchem ID :
Smiles : C=CCc1ccc(OCC2c3cc(CC=C)cc(OC)c3OC2c2ccc(O)c(OC)c2)c(OC)c1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 488.22
Volume : 516.95
Density : 0.944
nHA : 6
nHD : 1
nRot : 11
nRing : 4
Max Ring : 9
nHet: 6
fChar : 0
nRig : 24
Flexibility : 0.458
Stereo Centers : 2
TPSA : 66.38
logS : -4.446
logP: 5.692
logD7.4 : 4.221
ABSORPTION
Caco-2 Permeability : -4.756
MDCK Permeability : 0.0000122642
Pgp-inhibitor : 1
Pgp-substrate : 0
HIA : 0.009
F20% : 0.057
F30% : 0.385
DISTRIBUTION
PPB : 1.02006
VD : 0.481
BBB Penetration : 0.003
Fu : 0.0160952
METABOLISM
CYP 1A2 inhibitor : 0.135
CYP 1A2 substrate : 0.963
CYP 2C19 inhibitor : 0.881
CYP 2C19 substrate : 0.812
CYP 2C9 inhibitor : 0.933
CYP 2C9 substrate : 0.9
CYP 2D6 inhibitor : 0.6
CYP 2D6 substrate : 0.96
CYP 3A4 inhibitor : 0.876
CYP 3A4 substrate : 0.925
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MEDICINAL CHEMISTRY
QED : 0.326
SAscore : 3.58
Fsp : 0.267
MCE-18 : 74.526
NPscore : 1.141
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.095
H-HT : 0.059
DILI : 0.241
AMES Toxicity : 0.127
Rat Oral Acute Toxicity : 0.271
FDAMDD : 0.832
Skin Sensitization : 0.931
Carcinogencity : 0.558
Eye Corrosion : 0.003
Eye Irritation : 0.065
Respiratory Toxicity : 0.16
Bioconcentration Factor : 2.722
IGC50 : 5.274
LC50FM : 7.86
LC50DM : 7.193
NR-AR : 0.518
NR-AR-LBD: 0.225
NR-AhR : 0.768
NR-Aromatase : 0.623
NR-ER : 0.409
NR-ER-LBD : 0.077
NR-PPAR-gamma : 0.411
SR-ARE : 0.813
SR-ATAD5 : 0.521
SR-HSE : 0.285
SR-MMP : 0.862
SR-p53 : 0.754
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 6
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 8.09
t1/2 : 0.287
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