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Plant List having: 3-Hydroxy-7,8-dihydro-β-ionol | 1 | Equisetum arvense |
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Details of : 3-Hydroxy-7,8-dihydro-β-ionol
Canonical Smiles : COC1=CC(=CC(=C1)O)C=CC2=CC=CC=C2
Inchi Key : JVIXPWIEOVZVJC-BQYQJAHWSA-N
IUPAC : 3-methoxy-5-[(E)-2-phenylethenyl]phenol
Pubchem ID : 5281719
Smiles : COC1=CC(=CC(=C1)O)C=CC2=CC=CC=C2
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 226.1
Volume : 250.009
Density : 0.904
nHA : 2
nHD : 1
nRot : 3
nRing : 2
Max Ring : 6
nHet: 2
fChar : 0
nRig : 13
Flexibility : 0.231
Stereo Centers : 0
TPSA : 29.46
logS : -3.537
logP: 3.829
logD7.4 : 3.869
ABSORPTION
Caco-2 Permeability : -4.941
MDCK Permeability : 0.0000165376
Pgp-inhibitor : 0.759
Pgp-substrate : 0.025
HIA : 0.009
F20% : 0.012
F30% : 0.009
DISTRIBUTION
PPB : 0.98515
VD : 1.778
BBB Penetration : 0.364
Fu : 0.012224
METABOLISM
CYP 1A2 inhibitor : 0.989
CYP 1A2 substrate : 0.889
CYP 2C19 inhibitor : 0.849
CYP 2C19 substrate : 0.319
CYP 2C9 inhibitor : 0.5
CYP 2C9 substrate : 0.94
CYP 2D6 inhibitor : 0.62
CYP 2D6 substrate : 0.928
CYP 3A4 inhibitor : 0.75
CYP 3A4 substrate : 0.227
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MEDICINAL CHEMISTRY
QED : 0.811
SAscore : 1.843
Fsp : 0.067
MCE-18 : 10
NPscore : 0.533
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.191
H-HT : 0.603
DILI : 0.058
AMES Toxicity : 0.53
Rat Oral Acute Toxicity : 0.025
FDAMDD : 0.58
Skin Sensitization : 0.959
Carcinogencity : 0.107
Eye Corrosion : 0.039
Eye Irritation : 0.976
Respiratory Toxicity : 0.706
Bioconcentration Factor : 1.444
IGC50 : 4.036
LC50FM : 4.377
LC50DM : 4.591
NR-AR : 0.765
NR-AR-LBD: 0.117
NR-AhR : 0.829
NR-Aromatase : 0.034
NR-ER : 0.946
NR-ER-LBD : 0.66
NR-PPAR-gamma : 0.003
SR-ARE : 0.913
SR-ATAD5 : 0.908
SR-HSE : 0.139
SR-MMP : 0.939
SR-p53 : 0.77
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 3
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 11.519
t1/2 : 0.851
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