Canonical Smiles : CC(=O)OC1CC(C23COC(C1(C2CC(C4(C3C(=O)C(C5(C46C(O6)CC5C7=COC=C7)C)OC(=O)C)C)O)C)OC(=O)C)O
Inchi Key : JSPJNBZMTOABAW-UHFFFAOYSA-N
IUPAC : [4,16-diacetyloxy-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-21-yl] acetate
Pubchem ID : 5352038
Smiles : CC(=O)OC1CC(C23COC(C1(C2CC(C4(C3C(=O)C(C5(C46C(O6)CC5C7=COC=C7)C)OC(=O)C)C)O)C)OC(=O)C)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 616.25
Volume : 591.797
Density : 1.041
nHA : 12
nHD : 2
nRot : 7
nRing : 7
Max Ring : 8
nHet: 12
fChar : 0
nRig : 35
Flexibility : 0.2
Stereo Centers : 14
TPSA : 171.33
logS : -3.955
logP: 1.602
logD7.4 : 1.127
ABSORPTION
Caco-2 Permeability : -5.318
MDCK Permeability : 0.0000969689
Pgp-inhibitor : 0.996
Pgp-substrate : 0.996
HIA : 0.542
F20% : 0.289
F30% : 0.844
DISTRIBUTION
PPB : 0.328371
VD : 1.427
BBB Penetration : 0.714
Fu : 0.508191
METABOLISM
CYP 1A2 inhibitor : 0.001
CYP 1A2 substrate : 0.042
CYP 2C19 inhibitor : 0.002
CYP 2C19 substrate : 0.098
CYP 2C9 inhibitor : 0.014
CYP 2C9 substrate : 0.027
CYP 2D6 inhibitor : 0.022
CYP 2D6 substrate : 0.101
CYP 3A4 inhibitor : 0.084
CYP 3A4 substrate : 0.439
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MEDICINAL CHEMISTRY
QED : 0.287
SAscore : 7.088
Fsp : 0.75
MCE-18 : 232.143
NPscore : 3.237
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.043
H-HT : 0.272
DILI : 0.575
AMES Toxicity : 0.046
Rat Oral Acute Toxicity : 0.984
FDAMDD : 0.933
Skin Sensitization : 0.035
Carcinogencity : 0.055
Eye Corrosion : 0.003
Eye Irritation : 0.07
Respiratory Toxicity : 0.984
Bioconcentration Factor : 1.255
IGC50 : 5.267
LC50FM : 7.435
LC50DM : 7.333
NR-AR : 0.838
NR-AR-LBD: 0.599
NR-AhR : 0.022
NR-Aromatase : 0.027
NR-ER : 0.119
NR-ER-LBD : 0.593
NR-PPAR-gamma : 0.915
SR-ARE : 0.04
SR-ATAD5 : 0.439
SR-HSE : 0.051
SR-MMP : 0.969
SR-p53 : 0.958
Acute/Aquatic Toxicity Rule : 6
Genotoxic Carcinogenicity Rule : 5
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 6
Non Biodegradable Rule : 3
SureChEMBL Rule : 2
FAF-Drugs4 Rule : 2
EXCRETION
CL : 2.801
t1/2 : 0.039
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