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Details of : (E,Z)-Pseudoionone
Canonical Smiles : CC(=CCCC(=CC=CC(=O)C)C)C
Inchi Key : JXJIQCXXJGRKRJ-CQJQESKGSA-N
IUPAC : (3E,5Z)-6,10-dimethylundeca-3,5,9-trien-2-one
Pubchem ID : 1757002
Smiles : CC(=CCCC(=CC=CC(=O)C)C)C
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 192.15
Volume : 231.649
Density : 0.829
nHA : 1
nHD : 0
nRot : 5
nRing : 0
Max Ring : 0
nHet: 1
fChar : 0
nRig : 4
Flexibility : 1.25
Stereo Centers : 0
TPSA : 17.07
logS : -2.883
logP: 3.33
logD7.4 : 2.282
ABSORPTION
Caco-2 Permeability : -4.473
MDCK Permeability : 0.0000309683
Pgp-inhibitor : 0.896
Pgp-substrate : 0.013
HIA : 0.006
F20% : 0.012
F30% : 0.004
DISTRIBUTION
PPB : 0.918485
VD : 2.729
BBB Penetration : 0.131
Fu : 0.0642528
METABOLISM
CYP 1A2 inhibitor : 0.629
CYP 1A2 substrate : 0.516
CYP 2C19 inhibitor : 0.233
CYP 2C19 substrate : 0.888
CYP 2C9 inhibitor : 0.094
CYP 2C9 substrate : 0.706
CYP 2D6 inhibitor : 0.025
CYP 2D6 substrate : 0.65
CYP 3A4 inhibitor : 0.019
CYP 3A4 substrate : 0.38
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MEDICINAL CHEMISTRY
QED : 0.367
SAscore : 2.841
Fsp : 0.462
MCE-18 : 0
NPscore : 2.537
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.05
H-HT : 0.859
DILI : 0.036
AMES Toxicity : 0.23
Rat Oral Acute Toxicity : 0.124
FDAMDD : 0.79
Skin Sensitization : 0.962
Carcinogencity : 0.679
Eye Corrosion : 0.552
Eye Irritation : 0.985
Respiratory Toxicity : 0.96
Bioconcentration Factor : 1.669
IGC50 : 3.952
LC50FM : 5.247
LC50DM : 5.57
NR-AR : 0.007
NR-AR-LBD: 0.003
NR-AhR : 0.016
NR-Aromatase : 0.005
NR-ER : 0.075
NR-ER-LBD : 0.006
NR-PPAR-gamma : 0.004
SR-ARE : 0.32
SR-ATAD5 : 0.008
SR-HSE : 0.792
SR-MMP : 0.011
SR-p53 : 0.019
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 3
Non Biodegradable Rule : 1
SureChEMBL Rule : 2
FAF-Drugs4 Rule : 3
EXCRETION
CL : 1.879
t1/2 : 0.766
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