Canonical Smiles : Cc1=C2C(Cc1C3=Coc=C3)Oc(Cc4C2(C(C5C6C4(C(Cc(C6(Co5)C)Oc(=O)C)Oc(=O)C)C)Oc(=O)C7=Cc=Cc=C7)C)O
Inchi Key : Okuvucgzowqvgj-Onhqienlsa-N
IUPAC : [(1R,2R,4R,6S,8R,11R,12S,13R,16R,17R,19S,20R)-17,19-Diacetyloxy-8-(Furan-3-Yl)-4-Hydroxy-1,9,11,16-Tetramethyl-5,14-Dioxapentacyclo[11.6.1.02,11.06,10.016,20]Icos-9-En-12-Yl] Benzoate
Pubchem ID : 10580081
Smiles : CC(=O)OC1CC(OC(C)=O)C2(C)C3C(OCC13C)C(OC(=O)c1ccccc1)C1(C)C3=C(C)C(c4ccoc4)CC3OC(O)CC12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 648.29
Volume : 652.787
Density : 0.993
nHA : 10
nHD : 1
nRot : 8
nRing : 7
Max Ring : 19
nHet: 10
fChar : 0
nRig : 38
Flexibility : 0.211
Stereo Centers : 12
TPSA : 130.73
logS : -4.761
logP: 3.794
logD7.4 : 3.805
ABSORPTION
Caco-2 Permeability : -5.176
MDCK Permeability : 0.0000828422
Pgp-inhibitor : 1
Pgp-substrate : 0.996
HIA : 0.041
F20% : 0.916
F30% : 0.974
DISTRIBUTION
PPB : 0.98243
VD : 2.867
BBB Penetration : 0.672
Fu : 0.055057
METABOLISM
CYP 1A2 inhibitor : 0.005
CYP 1A2 substrate : 0.093
CYP 2C19 inhibitor : 0.042
CYP 2C19 substrate : 0.345
CYP 2C9 inhibitor : 0.178
CYP 2C9 substrate : 0.059
CYP 2D6 inhibitor : 0.023
CYP 2D6 substrate : 0.089
CYP 3A4 inhibitor : 0.325
CYP 3A4 substrate : 0.797
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MEDICINAL CHEMISTRY
QED : 0.257
SAscore : 5.513
Fsp : 0.595
MCE-18 : 162.949
NPscore : 2.763
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 : 0.055
H-HT : 0.61
DILI : 0.733
AMES Toxicity : 0.013
Rat Oral Acute Toxicity : 0.987
FDAMDD : 0.963
Skin Sensitization : 0.017
Carcinogencity : 0.041
Eye Corrosion : 0.003
Eye Irritation : 0.006
Respiratory Toxicity : 0.96
Bioconcentration Factor : 2.263
IGC50 : 5.551
LC50FM : 7.673
LC50DM : 7.276
NR-AR : 0.023
NR-AR-LBD: 0.389
NR-AhR : 0.009
NR-Aromatase : 0.671
NR-ER : 0.265
NR-ER-LBD : 0.774
NR-PPAR-gamma : 0.933
SR-ARE : 0.169
SR-ATAD5 : 0.064
SR-HSE : 0.648
SR-MMP : 0.961
SR-p53 : 0.93
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 12.502
t1/2 : 0.02
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