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Details of : Clauslactone E
Canonical Smiles : Cc(=Ccoc1=C(C2=C(C=C1)C=Cc(=O)O2)O)Cc3Cc(=C)C(=O)O3
Inchi Key : Wwtbmzawbgehrw-Yrnvussqsa-N
IUPAC : 8-Hydroxy-7-[(E)-3-Methyl-4-(4-Methylidene-5-Oxooxolan-2-Yl)But-2-Enoxy]Chromen-2-One
Pubchem ID : 10450031
Smiles : C=C1CC(CC(C)=CCOc2ccc3ccc(=O)oc3c2O)OC1=O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 342.11
Volume : 343.16
Density : 0.997
nHA : 6
nHD : 1
nRot : 5
nRing : 3
Max Ring : 10
nHet: 6
fChar : 0
nRig : 20
Flexibility : 0.25
Stereo Centers : 1
TPSA : 85.97
logS : -3.852
logP: 2.755
logD7.4 : 2.046
ABSORPTION
Caco-2 Permeability : -4.735
MDCK Permeability : 0.0000186392
Pgp-inhibitor : 0.211
Pgp-substrate : 0
HIA : 0.007
F20% : 0.245
F30% : 0.968
DISTRIBUTION
PPB : 0.855061
VD : 0.75
BBB Penetration : 0.014
Fu : 0.0846102
METABOLISM
CYP 1A2 inhibitor : 0.923
CYP 1A2 substrate : 0.188
CYP 2C19 inhibitor : 0.865
CYP 2C19 substrate : 0.066
CYP 2C9 inhibitor : 0.762
CYP 2C9 substrate : 0.825
CYP 2D6 inhibitor : 0.65
CYP 2D6 substrate : 0.535
CYP 3A4 inhibitor : 0.476
CYP 3A4 substrate : 0.161
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MEDICINAL CHEMISTRY
QED : 0.389
SAscore : 3.588
Fsp : 0.263
MCE-18 : 57
NPscore : 2.147
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 4
BMS Rule : 2
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.004
H-HT : 0.908
DILI : 0.964
AMES Toxicity : 0.109
Rat Oral Acute Toxicity : 0.121
FDAMDD : 0.08
Skin Sensitization : 0.625
Carcinogencity : 0.949
Eye Corrosion : 0.003
Eye Irritation : 0.029
Respiratory Toxicity : 0.138
Bioconcentration Factor : 0.934
IGC50 : 3.772
LC50FM : 4.585
LC50DM : 5.276
NR-AR : 0.053
NR-AR-LBD: 0.686
NR-AhR : 0.518
NR-Aromatase : 0.725
NR-ER : 0.241
NR-ER-LBD : 0.293
NR-PPAR-gamma : 0.977
SR-ARE : 0.92
SR-ATAD5 : 0.374
SR-HSE : 0.799
SR-MMP : 0.493
SR-p53 : 0.943
Acute/Aquatic Toxicity Rule : 4
Genotoxic Carcinogenicity Rule : 3
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 7
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 3
EXCRETION
CL : 15.101
t1/2 : 0.639
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