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Details of : Coniferaldehyde
Canonical Smiles : COC1=C(C=CC(=C1)C=CC=O)O
Inchi Key : DKZBBWMURDFHNE-NSCUHMNNSA-N
IUPAC : (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal
Pubchem ID : 5280536
Smiles : COc1cc(C=CC=O)ccc1O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 178.06
Volume : 186.148
Density : 0.957
nHA : 3
nHD : 1
nRot : 3
nRing : 1
Max Ring : 6
nHet: 3
fChar : 0
nRig : 8
Flexibility : 0.375
Stereo Centers : 0
TPSA : 46.53
logS : -1.919
logP: 1.708
logD7.4 : 1.48
ABSORPTION
Caco-2 Permeability : -4.585
MDCK Permeability : 0.0000180617
Pgp-inhibitor : 0
Pgp-substrate : 0.161
HIA : 0.011
F20% : 0.006
F30% : 0.028
DISTRIBUTION
PPB : 0.893365
VD : 0.939
BBB Penetration : 0.879
Fu : 0.0907157
METABOLISM
CYP 1A2 inhibitor : 0.876
CYP 1A2 substrate : 0.847
CYP 2C19 inhibitor : 0.105
CYP 2C19 substrate : 0.396
CYP 2C9 inhibitor : 0.067
CYP 2C9 substrate : 0.87
CYP 2D6 inhibitor : 0.023
CYP 2D6 substrate : 0.901
CYP 3A4 inhibitor : 0.028
CYP 3A4 substrate : 0.211
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MEDICINAL CHEMISTRY
QED : 0.565
SAscore : 2.197
Fsp : 0.1
MCE-18 : 6
NPscore : 1.348
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 4
BMS Rule : 1
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.028
H-HT : 0.293
DILI : 0.216
AMES Toxicity : 0.691
Rat Oral Acute Toxicity : 0.942
FDAMDD : 0.453
Skin Sensitization : 0.949
Carcinogencity : 0.787
Eye Corrosion : 0.28
Eye Irritation : 0.981
Respiratory Toxicity : 0.953
Bioconcentration Factor : 0.914
IGC50 : 4.477
LC50FM : 5.104
LC50DM : 5.711
NR-AR : 0.067
NR-AR-LBD: 0.063
NR-AhR : 0.132
NR-Aromatase : 0.037
NR-ER : 0.159
NR-ER-LBD : 0.009
NR-PPAR-gamma : 0.014
SR-ARE : 0.483
SR-ATAD5 : 0.29
SR-HSE : 0.545
SR-MMP : 0.387
SR-p53 : 0.739
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 7
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 3
EXCRETION
CL : 10.075
t1/2 : 0.89
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