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Details of : trans-coniferyl diAcetate
Canonical Smiles : CC(=O)OCC=CC1=CC(=C(C=C1)OC(=O)C)OC
Inchi Key : KCODNVFFXXYJPA-SNAWJCMRSA-N
IUPAC : [(E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enyl] acetate
Pubchem ID : 6537101
Smiles : CC(=O)OCC=CC1=CC(=C(C=C1)OC(=O)C)OC
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 264.1
Volume : 270.276
Density : 0.977
nHA : 5
nHD : 0
nRot : 7
nRing : 1
Max Ring : 6
nHet: 5
fChar : 0
nRig : 9
Flexibility : 0.778
Stereo Centers : 0
TPSA : 61.83
logS : -2.539
logP: 1.959
logD7.4 : 1.562
ABSORPTION
Caco-2 Permeability : -4.615
MDCK Permeability : 0.0000348881
Pgp-inhibitor : 0.99
Pgp-substrate : 0.001
HIA : 0.008
F20% : 0.946
F30% : 0.756
DISTRIBUTION
PPB : 0.625079
VD : 0.646
BBB Penetration : 0.996
Fu : 0.551823
METABOLISM
CYP 1A2 inhibitor : 0.957
CYP 1A2 substrate : 0.136
CYP 2C19 inhibitor : 0.484
CYP 2C19 substrate : 0.362
CYP 2C9 inhibitor : 0.123
CYP 2C9 substrate : 0.8
CYP 2D6 inhibitor : 0.03
CYP 2D6 substrate : 0.687
CYP 3A4 inhibitor : 0.251
CYP 3A4 substrate : 0.4
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MEDICINAL CHEMISTRY
QED : 0.602
SAscore : 2.121
Fsp : 0.286
MCE-18 : 8
NPscore : 0.798
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.011
H-HT : 0.039
DILI : 0.409
AMES Toxicity : 0.065
Rat Oral Acute Toxicity : 0.145
FDAMDD : 0.041
Skin Sensitization : 0.964
Carcinogencity : 0.676
Eye Corrosion : 0.095
Eye Irritation : 0.693
Respiratory Toxicity : 0.46
Bioconcentration Factor : 0.5
IGC50 : 3.063
LC50FM : 4.727
LC50DM : 4.129
NR-AR : 0.144
NR-AR-LBD: 0.082
NR-AhR : 0.119
NR-Aromatase : 0.029
NR-ER : 0.127
NR-ER-LBD : 0.013
NR-PPAR-gamma : 0.004
SR-ARE : 0.326
SR-ATAD5 : 0.344
SR-HSE : 0.208
SR-MMP : 0.035
SR-p53 : 0.69
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 6
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 5.853
t1/2 : 0.906
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