Canonical Smiles : CC(=O)OC1CC(C23COC(C1(C2CC(C4(C3C(=O)CC5(C46C(O6)CC5C7=COC=C7)C)C)O)C)O)O
Inchi Key : DTKVYFQSFHHKAR-WQRSBWJWSA-N
IUPAC : [(1S,2R,5S,6S,8R,10R,11S,12R,14R,19S,21R)-6-(furan-3-yl)-12,16,19-trihydroxy-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 : 5488498
Smiles : CC(=O)OC1CC(O)C23COC(O)C1(C)C2CC(O)C1(C)C3C(=O)CC2(C)C(c3ccoc3)CC3OC321
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 516.24
Volume : 501.515
Density : 1.029
nHA : 9
nHD : 3
nRot : 3
nRing : 7
Max Ring : 8
nHet: 9
fChar : 0
nRig : 33
Flexibility : 0.091
Stereo Centers : 13
TPSA : 138.96
logS : -3.702
logP: 1.307
logD7.4 : 1.087
ABSORPTION
Caco-2 Permeability : -5.298
MDCK Permeability : 0.0000689418
Pgp-inhibitor : 0.062
Pgp-substrate : 0.993
HIA : 0.655
F20% : 0.54
F30% : 0.962
DISTRIBUTION
PPB : 0.441317
VD : 1.206
BBB Penetration : 0.837
Fu : 0.528048
METABOLISM
CYP 1A2 inhibitor : 0.001
CYP 1A2 substrate : 0.095
CYP 2C19 inhibitor : 0.003
CYP 2C19 substrate : 0.447
CYP 2C9 inhibitor : 0.024
CYP 2C9 substrate : 0.04
CYP 2D6 inhibitor : 0.008
CYP 2D6 substrate : 0.187
CYP 3A4 inhibitor : 0.159
CYP 3A4 substrate : 0.359
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MEDICINAL CHEMISTRY
QED : 0.397
SAscore : 6.909
Fsp : 0.786
MCE-18 : 221.84
NPscore : 3.626
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.058
H-HT : 0.201
DILI : 0.044
AMES Toxicity : 0.042
Rat Oral Acute Toxicity : 0.98
FDAMDD : 0.942
Skin Sensitization : 0.042
Carcinogencity : 0.152
Eye Corrosion : 0.003
Eye Irritation : 0.014
Respiratory Toxicity : 0.981
Bioconcentration Factor : 1.453
IGC50 : 4.827
LC50FM : 6.797
LC50DM : 7.357
NR-AR : 0.869
NR-AR-LBD: 0.829
NR-AhR : 0.013
NR-Aromatase : 0.681
NR-ER : 0.26
NR-ER-LBD : 0.2
NR-PPAR-gamma : 0.955
SR-ARE : 0.058
SR-ATAD5 : 0.203
SR-HSE : 0.029
SR-MMP : 0.957
SR-p53 : 0.919
Acute/Aquatic Toxicity Rule : 6
Genotoxic Carcinogenicity Rule : 5
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 5
Non Biodegradable Rule : 3
SureChEMBL Rule : 2
FAF-Drugs4 Rule : 2
EXCRETION
CL : 7.101
t1/2 : 0.085
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