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Details of : Delta-Jasmonic-Acid-Lactone
Canonical Smiles : CCC=CCC1CCCC(=O)O1
Inchi Key : XPPALVZZCMPTIV-ONEGZZNKSA-N
IUPAC : 6-[(E)-pent-2-enyl]oxan-2-one
Pubchem ID : 6438070
Smiles : CCC=CCC1CCCC(=O)O1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 168.12
Volume : 185.267
Density : 0.907
nHA : 2
nHD : 0
nRot : 3
nRing : 1
Max Ring : 6
nHet: 2
fChar : 0
nRig : 8
Flexibility : 0.375
Stereo Centers : 1
TPSA : 26.3
logS : -2.569
logP: 2.87
logD7.4 : 2.31
ABSORPTION
Caco-2 Permeability : -4.338
MDCK Permeability : 0.0000412158
Pgp-inhibitor : 0
Pgp-substrate : 0.002
HIA : 0.004
F20% : 0.002
F30% : 0.63
DISTRIBUTION
PPB : 0.819896
VD : 1.693
BBB Penetration : 0.88
Fu : 0.197754
METABOLISM
CYP 1A2 inhibitor : 0.174
CYP 1A2 substrate : 0.115
CYP 2C19 inhibitor : 0.039
CYP 2C19 substrate : 0.167
CYP 2C9 inhibitor : 0.013
CYP 2C9 substrate : 0.892
CYP 2D6 inhibitor : 0.039
CYP 2D6 substrate : 0.503
CYP 3A4 inhibitor : 0.151
CYP 3A4 substrate : 0.214
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MEDICINAL CHEMISTRY
QED : 0.478
SAscore : 3.184
Fsp : 0.7
MCE-18 : 12.353
NPscore : 2.386
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.011
H-HT : 0.08
DILI : 0.028
AMES Toxicity : 0.015
Rat Oral Acute Toxicity : 0.005
FDAMDD : 0.725
Skin Sensitization : 0.948
Carcinogencity : 0.925
Eye Corrosion : 0.947
Eye Irritation : 0.829
Respiratory Toxicity : 0.169
Bioconcentration Factor : 0.714
IGC50 : 2.766
LC50FM : 3.103
LC50DM : 4.309
NR-AR : 0.887
NR-AR-LBD: 0.038
NR-AhR : 0.007
NR-Aromatase : 0.015
NR-ER : 0.108
NR-ER-LBD : 0.046
NR-PPAR-gamma : 0.963
SR-ARE : 0.046
SR-ATAD5 : 0.008
SR-HSE : 0.043
SR-MMP : 0.048
SR-p53 : 0.01
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 11.844
t1/2 : 0.793
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