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Details of : Docosyltransisoferulate
Canonical Smiles : CCCCCCCCCCCCCCCCCCCCCCOC(=O)C=CC1=CC(=C(C=C1)O)OC
Inchi Key : USNYNNITUQSEEV-SHHOIMCASA-N
IUPAC : docosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Pubchem ID : 14238616
Smiles : CCCCCCCCCCCCCCCCCCCCCCOC(=O)C=Cc1ccc(O)c(OC)c1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 502.4
Volume : 575.45
Density : 0.873
nHA : 4
nHD : 1
nRot : 25
nRing : 1
Max Ring : 6
nHet: 4
fChar : 0
nRig : 8
Flexibility : 3.125
Stereo Centers : 0
TPSA : 55.76
logS : -7.171
logP: 10.971
logD7.4 : 4.652
ABSORPTION
Caco-2 Permeability : -5.23
MDCK Permeability : 0.0000104757
Pgp-inhibitor : 0.143
Pgp-substrate : 0.272
HIA : 0.003
F20% : 1
F30% : 1
DISTRIBUTION
PPB : 1.00663
VD : 6.037
BBB Penetration : 0.008
Fu : 0.00758516
METABOLISM
CYP 1A2 inhibitor : 0.074
CYP 1A2 substrate : 0.161
CYP 2C19 inhibitor : 0.216
CYP 2C19 substrate : 0.057
CYP 2C9 inhibitor : 0.056
CYP 2C9 substrate : 0.987
CYP 2D6 inhibitor : 0.355
CYP 2D6 substrate : 0.299
CYP 3A4 inhibitor : 0.231
CYP 3A4 substrate : 0.047
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MEDICINAL CHEMISTRY
QED : 0.087
SAscore : 2.356
Fsp : 0.719
MCE-18 : 7
NPscore : 0.422
Lipinski Rule : Rejected
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 1
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.94
H-HT : 0.018
DILI : 0.279
AMES Toxicity : 0.011
Rat Oral Acute Toxicity : 0.02
FDAMDD : 0.083
Skin Sensitization : 0.986
Carcinogencity : 0.037
Eye Corrosion : 0.164
Eye Irritation : 0.905
Respiratory Toxicity : 0.74
Bioconcentration Factor : 0.89
IGC50 : 6.485
LC50FM : 4.984
LC50DM : 6.431
NR-AR : 0.127
NR-AR-LBD: 0.008
NR-AhR : 0.053
NR-Aromatase : 0.293
NR-ER : 0.5
NR-ER-LBD : 0.141
NR-PPAR-gamma : 0.782
SR-ARE : 0.775
SR-ATAD5 : 0.196
SR-HSE : 0.776
SR-MMP : 0.717
SR-p53 : 0.087
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 7
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 5.046
t1/2 : 0.124
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