Canonical Smiles : CCC(C)C(=O)OC1C2(C3CC(C4(C(C3(CO1)C(C(C2OC(=O)C)OC(=O)C)O)C(=O)C(C5(C46C(O6)CC5C7=COC=C7)C)O)C)O)C
Inchi Key : AYBKFVIPPCLFDH-UHFFFAOYSA-N
IUPAC : [20,21-diacetyloxy-6-(furan-3-yl)-4,12,19-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylbutanoate
Pubchem ID : 157024
Smiles : CCC(C)C(=O)OC1OCC23C(O)C(OC(C)=O)C(OC(C)=O)C1(C)C2CC(O)C1(C)C3C(=O)C(O)C2(C)C(c3ccoc3)CC3OC321
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 674.29
Volume : 652.475
Density : 1.033
nHA : 13
nHD : 3
nRot : 9
nRing : 7
Max Ring : 8
nHet: 13
fChar : 0
nRig : 35
Flexibility : 0.257
Stereo Centers : 16
TPSA : 191.56
logS : -4.075
logP: 2.099
logD7.4 : 1.133
ABSORPTION
Caco-2 Permeability : -5.326
MDCK Permeability : 0.00010013
Pgp-inhibitor : 0.998
Pgp-substrate : 0.996
HIA : 0.665
F20% : 0.14
F30% : 0.838
DISTRIBUTION
PPB : 0.512615
VD : 1.293
BBB Penetration : 0.373
Fu : 0.430416
METABOLISM
CYP 1A2 inhibitor : 0.002
CYP 1A2 substrate : 0.053
CYP 2C19 inhibitor : 0.003
CYP 2C19 substrate : 0.109
CYP 2C9 inhibitor : 0.014
CYP 2C9 substrate : 0.026
CYP 2D6 inhibitor : 0.035
CYP 2D6 substrate : 0.098
CYP 3A4 inhibitor : 0.25
CYP 3A4 substrate : 0.381
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MEDICINAL CHEMISTRY
QED : 0.226
SAscore : 7.291
Fsp : 0.771
MCE-18 : 238.194
NPscore : 3.251
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 : 0.124
H-HT : 0.602
DILI : 0.75
AMES Toxicity : 0.046
Rat Oral Acute Toxicity : 0.975
FDAMDD : 0.943
Skin Sensitization : 0.029
Carcinogencity : 0.06
Eye Corrosion : 0.003
Eye Irritation : 0.009
Respiratory Toxicity : 0.985
Bioconcentration Factor : 1.206
IGC50 : 5.156
LC50FM : 7.33
LC50DM : 8.138
NR-AR : 0.618
NR-AR-LBD: 0.472
NR-AhR : 0.02
NR-Aromatase : 0.151
NR-ER : 0.106
NR-ER-LBD : 0.623
NR-PPAR-gamma : 0.933
SR-ARE : 0.056
SR-ATAD5 : 0.207
SR-HSE : 0.027
SR-MMP : 0.958
SR-p53 : 0.921
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 : 3.464
t1/2 : 0.021
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