Canonical Smiles : Cc1(C2Cc(=O)C3(C(C24C=Cc(=O)Oc4O1)Ccc5(C36C(O6)C(=O)Oc5C7=Coc=C7)C)C)C
Inchi Key : Zypfsbygjybbbk-Uhfffaoysa-N
IUPAC : 19-(Furan-3-Yl)-9,9,13,20-Tetramethyl-6,8,15,18-Tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]Docos-3-Ene-5,12,17-Trione
Pubchem ID : 14240958
Smiles : CC1(C)OC2OC(=O)C=CC23C1CC(=O)C1(C)C3CCC2(C)C(c3ccoc3)OC(=O)C3OC321
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 468.18
Volume : 452.86
Density : 1.034
nHA : 8
nHD : 0
nRot : 1
nRing : 7
Max Ring : 22
nHet: 8
fChar : 0
nRig : 35
Flexibility : 0.029
Stereo Centers : 9
TPSA : 104.57
logS : -4.572
logP: 2.767
logD7.4 : 2.63
ABSORPTION
Caco-2 Permeability : -5.226
MDCK Permeability : 0.0000197748
Pgp-inhibitor : 0.996
Pgp-substrate : 0.001
HIA : 0.008
F20% : 0.961
F30% : 0.559
DISTRIBUTION
PPB : 0.841721
VD : 2.098
BBB Penetration : 0.993
Fu : 0.190374
METABOLISM
CYP 1A2 inhibitor : 0.012
CYP 1A2 substrate : 0.814
CYP 2C19 inhibitor : 0.174
CYP 2C19 substrate : 0.786
CYP 2C9 inhibitor : 0.216
CYP 2C9 substrate : 0.022
CYP 2D6 inhibitor : 0.023
CYP 2D6 substrate : 0.137
CYP 3A4 inhibitor : 0.636
CYP 3A4 substrate : 0.711
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MEDICINAL CHEMISTRY
QED : 0.457
SAscore : 6.216
Fsp : 0.654
MCE-18 : 207.209
NPscore : 3.177
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.011
H-HT : 0.089
DILI : 0.31
AMES Toxicity : 0.093
Rat Oral Acute Toxicity : 0.992
FDAMDD : 0.951
Skin Sensitization : 0.028
Carcinogencity : 0.918
Eye Corrosion : 0.003
Eye Irritation : 0.532
Respiratory Toxicity : 0.984
Bioconcentration Factor : 0.985
IGC50 : 4.675
LC50FM : 6.63
LC50DM : 6.767
NR-AR : 0.936
NR-AR-LBD: 0.937
NR-AhR : 0.031
NR-Aromatase : 0.83
NR-ER : 0.749
NR-ER-LBD : 0.753
NR-PPAR-gamma : 0.959
SR-ARE : 0.258
SR-ATAD5 : 0.574
SR-HSE : 0.056
SR-MMP : 0.878
SR-p53 : 0.918
Acute/Aquatic Toxicity Rule : 8
Genotoxic Carcinogenicity Rule : 6
Non Genotoxic Carcinogenicity Rule : 2
Skin Sensitization Rule : 7
Non Biodegradable Rule : 3
SureChEMBL Rule : 2
FAF-Drugs4 Rule : 3
EXCRETION
CL : 11.385
t1/2 : 0.046
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