Canonical Smiles : Ccc(C)C(=O)Oc1C2(C3Cc(C4(C5Cc(=O)C(C5(Cc(=O)C4C3(Co1)C(C(C2Oc(=O)C)Oc(=O)C)O)C)C6=Coc=C6)C)O)C
Inchi Key : Pgtayrvranepem-Uhfffaoysa-N
IUPAC : [19,20-Diacetyloxy-6-(Furan-3-Yl)-11,18-Dihydroxy-5,10,14-Trimethyl-3,7-Dioxo-16-Oxapentacyclo[12.3.3.01,13.02,10.05,9]Icosan-15-Yl] 2-Methylbutanoate
Pubchem ID : 174647
Smiles : CCC(C)C(=O)OC1OCC23C(O)C(OC(C)=O)C(OC(C)=O)C1(C)C2CC(O)C1(C)C2CC(=O)C(c4ccoc4)C2(C)CC(=O)C13
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 658.3
Volume : 649.605
Density : 1.013
nHA : 12
nHD : 2
nRot : 9
nRing : 6
Max Ring : 8
nHet: 12
fChar : 0
nRig : 34
Flexibility : 0.265
Stereo Centers : 14
TPSA : 175.87
logS : -4.573
logP: 2.381
logD7.4 : 1.561
ABSORPTION
Caco-2 Permeability : -5.298
MDCK Permeability : 0.0000835655
Pgp-inhibitor : 0.999
Pgp-substrate : 0.996
HIA : 0.672
F20% : 0.099
F30% : 0.934
DISTRIBUTION
PPB : 0.492846
VD : 0.652
BBB Penetration : 0.376
Fu : 0.439706
METABOLISM
CYP 1A2 inhibitor : 0.002
CYP 1A2 substrate : 0.073
CYP 2C19 inhibitor : 0.003
CYP 2C19 substrate : 0.1
CYP 2C9 inhibitor : 0.028
CYP 2C9 substrate : 0.028
CYP 2D6 inhibitor : 0.023
CYP 2D6 substrate : 0.086
CYP 3A4 inhibitor : 0.409
CYP 3A4 substrate : 0.326
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MEDICINAL CHEMISTRY
QED : 0.338
SAscore : 6.679
Fsp : 0.743
MCE-18 : 163.639
NPscore : 2.835
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 : 0.006
H-HT : 0.563
DILI : 0.466
AMES Toxicity : 0.05
Rat Oral Acute Toxicity : 0.847
FDAMDD : 0.883
Skin Sensitization : 0.014
Carcinogencity : 0.021
Eye Corrosion : 0.003
Eye Irritation : 0.008
Respiratory Toxicity : 0.975
Bioconcentration Factor : 1.17
IGC50 : 5.263
LC50FM : 7.4
LC50DM : 8.309
NR-AR : 0.559
NR-AR-LBD: 0.378
NR-AhR : 0.048
NR-Aromatase : 0.008
NR-ER : 0.082
NR-ER-LBD : 0.706
NR-PPAR-gamma : 0.781
SR-ARE : 0.049
SR-ATAD5 : 0.273
SR-HSE : 0.021
SR-MMP : 0.946
SR-p53 : 0.879
Acute/Aquatic Toxicity Rule : 4
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 4.722
t1/2 : 0.04
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