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Details of : [6] - isoshogaol
Canonical Smiles : CCCCCC(=O)C=CCCC1=CC(=C(C=C1)O)OC
Inchi Key : CERFNDVNLCZPSE-JXMROGBWSA-N
IUPAC : (E)-1-(4-hydroxy-3-methoxyphenyl)dec-3-en-5-one
Pubchem ID : 11694761
Smiles : CCCCCC(=O)C=CCCc1ccc(O)c(OC)c1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 276.17
Volume : 307.22
Density : 0.899
nHA : 3
nHD : 1
nRot : 9
nRing : 1
Max Ring : 6
nHet: 3
fChar : 0
nRig : 8
Flexibility : 1.125
Stereo Centers : 0
TPSA : 46.53
logS : -4.068
logP: 3.768
logD7.4 : 3.675
ABSORPTION
Caco-2 Permeability : -4.674
MDCK Permeability : 0.0000213703
Pgp-inhibitor : 0.875
Pgp-substrate : 0.007
HIA : 0.004
F20% : 0.908
F30% : 0.256
DISTRIBUTION
PPB : 0.980291
VD : 0.554
BBB Penetration : 0.35
Fu : 0.0121558
METABOLISM
CYP 1A2 inhibitor : 0.952
CYP 1A2 substrate : 0.945
CYP 2C19 inhibitor : 0.914
CYP 2C19 substrate : 0.662
CYP 2C9 inhibitor : 0.798
CYP 2C9 substrate : 0.937
CYP 2D6 inhibitor : 0.816
CYP 2D6 substrate : 0.919
CYP 3A4 inhibitor : 0.795
CYP 3A4 substrate : 0.303
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MEDICINAL CHEMISTRY
QED : 0.547
SAscore : 2.225
Fsp : 0.471
MCE-18 : 7
NPscore : 1.481
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.079
H-HT : 0.472
DILI : 0.06
AMES Toxicity : 0.044
Rat Oral Acute Toxicity : 0.374
FDAMDD : 0.877
Skin Sensitization : 0.956
Carcinogencity : 0.589
Eye Corrosion : 0.598
Eye Irritation : 0.97
Respiratory Toxicity : 0.962
Bioconcentration Factor : 1.81
IGC50 : 4.941
LC50FM : 5.536
LC50DM : 5.371
NR-AR : 0.309
NR-AR-LBD: 0.024
NR-AhR : 0.048
NR-Aromatase : 0.477
NR-ER : 0.255
NR-ER-LBD : 0.062
NR-PPAR-gamma : 0.765
SR-ARE : 0.404
SR-ATAD5 : 0.194
SR-HSE : 0.268
SR-MMP : 0.525
SR-p53 : 0.292
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 7
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 3
EXCRETION
CL : 11.157
t1/2 : 0.886
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