Canonical Smiles : Ccc(C)C(=O)Oc1C2(C3Cc(C4(C(C3(Co1)C(C(C2Oc(=O)C)Oc(=O)C)O)C(=O)Cc5(C46C(O6)Cc5C7=Coc=C7)C)C)O)C
Inchi Key : Pramyzixnozdqy-Uhfffaoysa-N
IUPAC : [20,21-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-16-Yl] 2-Methylbutanoate
Pubchem ID : 157022
Smiles : CCC(C)C(=O)OC1OCC23C(O)C(OC(C)=O)C(OC(C)=O)C1(C)C2CC(O)C1(C)C3C(=O)CC2(C)C(c3ccoc3)CC3OC321
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 658.3
Volume : 643.685
Density : 1.023
nHA : 12
nHD : 2
nRot : 9
nRing : 7
Max Ring : 8
nHet: 12
fChar : 0
nRig : 35
Flexibility : 0.257
Stereo Centers : 15
TPSA : 171.33
logS : -4.43
logP: 2.474
logD7.4 : 1.835
ABSORPTION
Caco-2 Permeability : -5.324
MDCK Permeability : 0.0000760793
Pgp-inhibitor : 0.999
Pgp-substrate : 0.99
HIA : 0.636
F20% : 0.238
F30% : 0.924
DISTRIBUTION
PPB : 0.567894
VD : 1.198
BBB Penetration : 0.572
Fu : 0.412485
METABOLISM
CYP 1A2 inhibitor : 0.003
CYP 1A2 substrate : 0.075
CYP 2C19 inhibitor : 0.005
CYP 2C19 substrate : 0.168
CYP 2C9 inhibitor : 0.047
CYP 2C9 substrate : 0.026
CYP 2D6 inhibitor : 0.025
CYP 2D6 substrate : 0.109
CYP 3A4 inhibitor : 0.573
CYP 3A4 substrate : 0.474
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MEDICINAL CHEMISTRY
QED : 0.26
SAscore : 7.17
Fsp : 0.771
MCE-18 : 233.613
NPscore : 3.243
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 : 0.05
H-HT : 0.455
DILI : 0.272
AMES Toxicity : 0.047
Rat Oral Acute Toxicity : 0.978
FDAMDD : 0.912
Skin Sensitization : 0.02
Carcinogencity : 0.088
Eye Corrosion : 0.003
Eye Irritation : 0.007
Respiratory Toxicity : 0.979
Bioconcentration Factor : 1.397
IGC50 : 5.087
LC50FM : 7.117
LC50DM : 7.659
NR-AR : 0.574
NR-AR-LBD: 0.636
NR-AhR : 0.025
NR-Aromatase : 0.553
NR-ER : 0.12
NR-ER-LBD : 0.738
NR-PPAR-gamma : 0.93
SR-ARE : 0.068
SR-ATAD5 : 0.403
SR-HSE : 0.074
SR-MMP : 0.959
SR-p53 : 0.96
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 : 7.174
t1/2 : 0.025
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