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Plant Name |
Plant List having: 1-(4-Hydroxy-3-Methoxyphenyl)-1,2,3-Tris(4-Allyl-2-Methoxyphenoxy)Propane | 1 | Pseudodrynari-a coronans |
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Details of : 1-(4-Hydroxy-3-Methoxyphenyl)-1,2,3-Tris(4-Allyl-2-Methoxyphenoxy)Propane
Canonical Smiles : COC1=C(C=CC(=C1)CC=C)OCC(C(C2=CC(=C(C=C2)O)OC)OC3=C(C=C(C=C3)CC=C)OC)OC4=C(C=C(C=C4)CC=C)OC
Inchi Key : FEUZDFRCUJDPQF-UHFFFAOYSA-N
IUPAC : 2-methoxy-4-[1,2,3-tris(2-methoxy-4-prop-2-enylphenoxy)propyl]phenol
Pubchem ID : 25231266
Smiles : C=CCc1ccc(OCC(Oc2ccc(CC=C)cc2OC)C(Oc2ccc(CC=C)cc2OC)c2ccc(O)c(OC)c2)c(OC)c1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 652.3
Volume : 696.945
Density : 0.936
nHA : 8
nHD : 1
nRot : 19
nRing : 4
Max Ring : 6
nHet: 8
fChar : 0
nRig : 27
Flexibility : 0.704
Stereo Centers : 2
TPSA : 84.84
logS : -5.657
logP: 7.078
logD7.4 : 4.532
ABSORPTION
Caco-2 Permeability : -4.823
MDCK Permeability : 0.0000123816
Pgp-inhibitor : 1
Pgp-substrate : 0
HIA : 0.02
F20% : 0.087
F30% : 0.926
DISTRIBUTION
PPB : 1.09975
VD : 0.305
BBB Penetration : 0.001
Fu : 0.0133492
METABOLISM
CYP 1A2 inhibitor : 0.092
CYP 1A2 substrate : 0.969
CYP 2C19 inhibitor : 0.835
CYP 2C19 substrate : 0.738
CYP 2C9 inhibitor : 0.926
CYP 2C9 substrate : 0.93
CYP 2D6 inhibitor : 0.825
CYP 2D6 substrate : 0.982
CYP 3A4 inhibitor : 0.952
CYP 3A4 substrate : 0.931
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MEDICINAL CHEMISTRY
QED : 0.101
SAscore : 3.799
Fsp : 0.25
MCE-18 : 52
NPscore : 0.416
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 : 0.058
H-HT : 0.036
DILI : 0.677
AMES Toxicity : 0.102
Rat Oral Acute Toxicity : 0.044
FDAMDD : 0.526
Skin Sensitization : 0.84
Carcinogencity : 0.604
Eye Corrosion : 0.003
Eye Irritation : 0.071
Respiratory Toxicity : 0.017
Bioconcentration Factor : 1.881
IGC50 : 5.599
LC50FM : 7.957
LC50DM : 7.235
NR-AR : 0.504
NR-AR-LBD: 0.57
NR-AhR : 0.463
NR-Aromatase : 0.5
NR-ER : 0.42
NR-ER-LBD : 0.256
NR-PPAR-gamma : 0.064
SR-ARE : 0.88
SR-ATAD5 : 0.307
SR-HSE : 0.191
SR-MMP : 0.832
SR-p53 : 0.615
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 : 8.173
t1/2 : 0.286
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