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Plant List having: 1,2-Bis(4-Allyl-2-Methoxyphenoxy)-3-(4-Hydroxy-3-Methoxyphenyl)-3-Methoxypropane | 1 | Pseudodrynari-a coronans |
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Details of : 1,2-Bis(4-Allyl-2-Methoxyphenoxy)-3-(4-Hydroxy-3-Methoxyphenyl)-3-Methoxypropane
Canonical Smiles : COC1=C(C=CC(=C1)CC=C)OCC(C(C2=CC(=C(C=C2)O)OC)OC)OC3=C(C=C(C=C3)CC=C)OC
Inchi Key : KICKMJLVAFILTB-UHFFFAOYSA-N
IUPAC : 2-methoxy-4-[1-methoxy-2,3-bis(2-methoxy-4-prop-2-enylphenoxy)propyl]phenol
Pubchem ID : 25231262
Smiles : C=CCc1ccc(OCC(Oc2ccc(CC=C)cc2OC)C(OC)c2ccc(O)c(OC)c2)c(OC)c1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 520.25
Volume : 551.593
Density : 0.943
nHA : 7
nHD : 1
nRot : 15
nRing : 3
Max Ring : 6
nHet: 7
fChar : 0
nRig : 20
Flexibility : 0.75
Stereo Centers : 2
TPSA : 75.61
logS : -5.654
logP: 5.411
logD7.4 : 4.051
ABSORPTION
Caco-2 Permeability : -4.669
MDCK Permeability : 0.0000162839
Pgp-inhibitor : 1
Pgp-substrate : 0
HIA : 0.014
F20% : 0.042
F30% : 0.741
DISTRIBUTION
PPB : 1.02925
VD : 0.387
BBB Penetration : 0.006
Fu : 0.0162681
METABOLISM
CYP 1A2 inhibitor : 0.097
CYP 1A2 substrate : 0.962
CYP 2C19 inhibitor : 0.705
CYP 2C19 substrate : 0.839
CYP 2C9 inhibitor : 0.856
CYP 2C9 substrate : 0.898
CYP 2D6 inhibitor : 0.943
CYP 2D6 substrate : 0.968
CYP 3A4 inhibitor : 0.936
CYP 3A4 substrate : 0.914
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MEDICINAL CHEMISTRY
QED : 0.243
SAscore : 3.515
Fsp : 0.29
MCE-18 : 40
NPscore : 0.575
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.121
H-HT : 0.057
DILI : 0.158
AMES Toxicity : 0.121
Rat Oral Acute Toxicity : 0.068
FDAMDD : 0.469
Skin Sensitization : 0.873
Carcinogencity : 0.582
Eye Corrosion : 0.003
Eye Irritation : 0.049
Respiratory Toxicity : 0.034
Bioconcentration Factor : 2.154
IGC50 : 5.212
LC50FM : 6.941
LC50DM : 6.993
NR-AR : 0.592
NR-AR-LBD: 0.333
NR-AhR : 0.421
NR-Aromatase : 0.691
NR-ER : 0.354
NR-ER-LBD : 0.357
NR-PPAR-gamma : 0.083
SR-ARE : 0.82
SR-ATAD5 : 0.207
SR-HSE : 0.154
SR-MMP : 0.786
SR-p53 : 0.604
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 5
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 9.939
t1/2 : 0.443
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