Canonical Smiles : Cc(=O)Oc1Cc(C23Coc(C1(C2Cc(C4(C3C(C(=O)C5(C46C(O6)Cc5C7=Coc=C7)C)O)C)O)C)O)O
Inchi Key : Nqvqtsvuxgdiaq-Yhzyxlqzsa-N
IUPAC : [(1S,2R,3S,5S,6S,8R,10S,11S,12R,14R,15R,19S,21R)-6-(Furan-3-Yl)-3,12,16,19-Tetrahydroxy-5,11,15-Trimethyl-4-Oxo-9,17-Dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]Henicosan-21-Yl] Acetate
Pubchem ID : 76315965
Smiles : CC(=O)OC1CC(O)C23COC(O)C1(C)C2CC(O)C1(C)C3C(=O)C(O)C2(C)C(c3ccoc3)CC3OC321
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 532.23
Volume : 510.305
Density : 1.043
nHA : 10
nHD : 4
nRot : 3
nRing : 7
Max Ring : 8
nHet: 10
fChar : 0
nRig : 33
Flexibility : 0.091
Stereo Centers : 14
TPSA : 159.19
logS : -3.11
logP: 0.782
logD7.4 : 0.411
ABSORPTION
Caco-2 Permeability : -5.333
MDCK Permeability : 0.000073423
Pgp-inhibitor : 0.007
Pgp-substrate : 0.995
HIA : 0.56
F20% : 0.6
F30% : 0.878
DISTRIBUTION
PPB : 0.374983
VD : 1.06
BBB Penetration : 0.709
Fu : 0.536976
METABOLISM
CYP 1A2 inhibitor : 0.001
CYP 1A2 substrate : 0.06
CYP 2C19 inhibitor : 0.002
CYP 2C19 substrate : 0.298
CYP 2C9 inhibitor : 0.006
CYP 2C9 substrate : 0.039
CYP 2D6 inhibitor : 0.011
CYP 2D6 substrate : 0.154
CYP 3A4 inhibitor : 0.028
CYP 3A4 substrate : 0.247
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MEDICINAL CHEMISTRY
QED : 0.318
SAscore : 7.043
Fsp : 0.786
MCE-18 : 226.56
NPscore : 3.627
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 : 0.116
H-HT : 0.209
DILI : 0.083
AMES Toxicity : 0.048
Rat Oral Acute Toxicity : 0.979
FDAMDD : 0.965
Skin Sensitization : 0.061
Carcinogencity : 0.091
Eye Corrosion : 0.003
Eye Irritation : 0.019
Respiratory Toxicity : 0.985
Bioconcentration Factor : 1.107
IGC50 : 4.882
LC50FM : 7.045
LC50DM : 7.88
NR-AR : 0.859
NR-AR-LBD: 0.601
NR-AhR : 0.012
NR-Aromatase : 0.356
NR-ER : 0.159
NR-ER-LBD : 0.025
NR-PPAR-gamma : 0.932
SR-ARE : 0.047
SR-ATAD5 : 0.063
SR-HSE : 0.014
SR-MMP : 0.95
SR-p53 : 0.829
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 : 3.964
t1/2 : 0.066
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