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Details of : Clauslactone F
Canonical Smiles : CC1(C(O1)COC2=CC3=C(C=C2)C=CC(=O)O3)CC4CC(=C)C(=O)O4
Inchi Key : BSQOZNKTJBOYCC-UHFFFAOYSA-N
IUPAC : 7-[[3-methyl-3-[(4-methylidene-5-oxooxolan-2-yl)methyl]oxiran-2-yl]methoxy]chromen-2-one
Pubchem ID : 44558962
Smiles : C=C1CC(CC2(C)OC2COc2ccc3ccc(=O)oc3c2)OC1=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 342.11
Volume : 337.24
Density : 1.014
nHA : 6
nHD : 0
nRot : 5
nRing : 4
Max Ring : 10
nHet: 6
fChar : 0
nRig : 22
Flexibility : 0.227
Stereo Centers : 3
TPSA : 78.27
logS : -3.886
logP: 2.436
logD7.4 : 2.136
ABSORPTION
Caco-2 Permeability : -4.741
MDCK Permeability : 0.0000248298
Pgp-inhibitor : 0.982
Pgp-substrate : 0
HIA : 0.006
F20% : 0.009
F30% : 0.781
DISTRIBUTION
PPB : 0.889161
VD : 0.953
BBB Penetration : 0.039
Fu : 0.0525205
METABOLISM
CYP 1A2 inhibitor : 0.483
CYP 1A2 substrate : 0.626
CYP 2C19 inhibitor : 0.627
CYP 2C19 substrate : 0.317
CYP 2C9 inhibitor : 0.457
CYP 2C9 substrate : 0.422
CYP 2D6 inhibitor : 0.297
CYP 2D6 substrate : 0.861
CYP 3A4 inhibitor : 0.392
CYP 3A4 substrate : 0.321
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MEDICINAL CHEMISTRY
QED : 0.36
SAscore : 4.037
Fsp : 0.368
MCE-18 : 76.077
NPscore : 2.056
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 2
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.041
H-HT : 0.286
DILI : 0.824
AMES Toxicity : 0.522
Rat Oral Acute Toxicity : 0.18
FDAMDD : 0.803
Skin Sensitization : 0.735
Carcinogencity : 0.942
Eye Corrosion : 0.003
Eye Irritation : 0.073
Respiratory Toxicity : 0.05
Bioconcentration Factor : 1.457
IGC50 : 4.485
LC50FM : 4.349
LC50DM : 5.389
NR-AR : 0.036
NR-AR-LBD: 0.816
NR-AhR : 0.198
NR-Aromatase : 0.625
NR-ER : 0.26
NR-ER-LBD : 0.45
NR-PPAR-gamma : 0.972
SR-ARE : 0.916
SR-ATAD5 : 0.679
SR-HSE : 0.824
SR-MMP : 0.282
SR-p53 : 0.963
Acute/Aquatic Toxicity Rule : 6
Genotoxic Carcinogenicity Rule : 7
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 5
Non Biodegradable Rule : 2
SureChEMBL Rule : 2
FAF-Drugs4 Rule : 3
EXCRETION
CL : 14.902
t1/2 : 0.315
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