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Details of : Clauslactone J
Canonical Smiles : CC1=CC(OC1=O)CC(=CCOC2=C(C3=C(C=C2)C=CC(=O)O3)OC)C
Inchi Key : QUKDLMFYXITHBM-XYOKQWHBSA-N
IUPAC : 8-methoxy-7-[(E)-3-methyl-4-(4-methyl-5-oxo-2H-furan-2-yl)but-2-enoxy]chromen-2-one
Pubchem ID : 10689615
Smiles : COc1c(OCC=C(C)Cc2cc(C)c(O)o2)ccc2ccc(=O)oc12
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 356.13
Volume : 360.456
Density : 0.988
nHA : 6
nHD : 1
nRot : 6
nRing : 3
Max Ring : 10
nHet: 6
fChar : 0
nRig : 18
Flexibility : 0.333
Stereo Centers : 0
TPSA : 82.04
logS : -4.189
logP: 3.61
logD7.4 : 3.124
ABSORPTION
Caco-2 Permeability : -4.677
MDCK Permeability : 0.0000168414
Pgp-inhibitor : 0.006
Pgp-substrate : 0.011
HIA : 0.008
F20% : 0.028
F30% : 0.952
DISTRIBUTION
PPB : 0.871017
VD : 0.603
BBB Penetration : 0.008
Fu : 0.0877151
METABOLISM
CYP 1A2 inhibitor : 0.9
CYP 1A2 substrate : 0.873
CYP 2C19 inhibitor : 0.713
CYP 2C19 substrate : 0.079
CYP 2C9 inhibitor : 0.778
CYP 2C9 substrate : 0.89
CYP 2D6 inhibitor : 0.553
CYP 2D6 substrate : 0.865
CYP 3A4 inhibitor : 0.39
CYP 3A4 substrate : 0.284
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MEDICINAL CHEMISTRY
QED : 0.531
SAscore : 3.042
Fsp : 0.25
MCE-18 : 18
NPscore : 1.218
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.009
H-HT : 0.929
DILI : 0.965
AMES Toxicity : 0.101
Rat Oral Acute Toxicity : 0.148
FDAMDD : 0.024
Skin Sensitization : 0.142
Carcinogencity : 0.914
Eye Corrosion : 0.003
Eye Irritation : 0.018
Respiratory Toxicity : 0.091
Bioconcentration Factor : 1.391
IGC50 : 3.574
LC50FM : 5.416
LC50DM : 5.586
NR-AR : 0.535
NR-AR-LBD: 0.018
NR-AhR : 0.688
NR-Aromatase : 0.805
NR-ER : 0.233
NR-ER-LBD : 0.014
NR-PPAR-gamma : 0.468
SR-ARE : 0.644
SR-ATAD5 : 0.036
SR-HSE : 0.153
SR-MMP : 0.456
SR-p53 : 0.523
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 2
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 12.91
t1/2 : 0.559
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